
- •Исследование поликристаллических материалов с помощью рентгеновской дифрактометрии
- •Сведения из теории
- •История открытия
- •Рентгеновское излучение. Методы получения
- •Первичные физические эффекты, возникающие при взаимодействии рентгеновского излучения с веществом
- •Рентгеновская дифракция
- •Исследуемые образцы
- •Методика рентгенофазового анализа
- •Метод Лауэ
- •Метод Дебая - Шеррера
- •Методы для монокристаллов
- •Установка
- •Порядок выполнения работы
- •Контрольные вопросы
- •Литература
- •Приложение 1 (таблица из базы).
Порядок выполнения работы
Включить чиллер (в присутствии преподавателя);
Включить рентгеновский дифрактометр (в присутствии преподавателя);
Запустить управляющий компьютер;
Запустить программу управления рентгеновской трубкой («XG Operation»);
Дождаться «зеленого света» светофора и запустить процесс подготовки рентгеновской трубки к работе, нажатием кнопки «Aging»;
Подготовить пробу образца: гомогенизировать пробу в ступке и загрузить в стеклянную кювету;
Задать параметры измерений в программе «Standard measurement»;
Рассчитать межплоскостное расстояние;
Идентифицировать кристаллическую фазу пользуясь базой данных монокристаллов (Приложение 1);
Рассчитать параметры элементарной ячейки и размеры кристалла;
Оформить отчет.
Контрольные вопросы
Что такое рентгеновское излучение?
Поясните механизм возникновения рентгеновского излучения.
Что такое эффект Комптона?
От чего зависит ширина и интенсивность дифракционных пиков?
Что такое постоянная решетки?
Каковы преимущества и недостатки методов рентгенофазового анализа?
В чем заключается особенность фокусировки по Бреггу-Брентано?
Литература
Ельяшевич М.А. Атомная и молекулярная спектроскопия. ГИФМЛ, М. 1962, 892 с.
Жданов Г.С. Физика твёрдого тела, М., 1962.
Блохин М.А., Физика рентгеновских лучей, 2 изд., М., 1957.
Блохин М.А., Методы рентгеноспектральных исследований, М., 1959.
Ванштейн Э.Е., Рентгеновские спектры атомов в молекулах химических соединений и в сплавах, М.-Л., 1950.
Бокай Г.Б., Порай-Кошиц М.А., Рентгеноструктурный анализ, М., 1964.
Шишаков Н.А., Основные понятия структурного анализа, М., 1961.
Лосев Н.Ф., Количественный рентгеноспектральный флуоресцентный анализ, М., 1969
И. Нечаев, Рассказы об элементах, М.-Л., Детгиз, 1940 г
Поль Р.В. «Оптика и атомная физика», Наука 1966, с. 387-395
Физические основы рентгеноспектрального локального анализа, пер. с англ., М., 1973;
11. Т.И. Трофимова «Курс физики», Москва «Высшая школа» 1998
http://www.umj.com.ua/article/23899/istoriya-otkrytiya-rentgenovskogo-izlucheniya
http://dic.academic.ru/dic.nsf/enc_colier/5698
14.Г.К. Ильич «Медицинская и биологическая физика. Ионизирующие излучения: Пособие, БГМУ, 2002. − 63 с.
15.http://physoptika.ru/difrakciya-sveta/usloviya-laue-difrakciya-rentgenovskix-luchej-formula-brega-vulfa.html
16.http://psj.nsu.ru/kursovye/mol/Kursouve_htm/0312Emelyanov/0312Emelyanov-cours.htm
18. Иванов А.Н. Дифракционные методы исследования материалов. – М.: МИСиС, 2008. – 99 с.
Приложение 1 (таблица из базы).
Card № |
Phase name |
Chemical formula |
Crystal system |
2 |
d |
I |
(hkl) |
00-026-1166 |
Lead Yttrium Oxide Fkuoride |
Pb Y O F3 |
Cubic |
26.75 |
3.330 |
100 |
(1,1,1) |
|
|
|
|
30.81 |
2.900 |
55 |
(2,0,0) |
|
|
|
|
44.14 |
2.050 |
75 |
(2,2,0) |
|
|
|
|
52.32 |
1.747 |
65 |
(3,1,1) |
|
|
|
|
|
|
|
|
00-030-1453 |
Lead Yttrium Oxide Fkuoride |
Y2 Pb O3 F2 |
Cubic |
26.83 |
3.320 |
100 |
|
|
|
|
|
31.59 |
2.830 |
95 |
|
|
|
|
|
33.93 |
2.640 |
9 |
|
|
|
|
|
44.62 |
2.029 |
35 |
|
|
|
|
|
52.91 |
1.729 |
40 |
|
|
|
|
|
|
|
|
|
00-009-0416 |
Neodymium Fluoride |
Nd F3 |
Hexogonal |
24.71 |
3.600 |
45 |
(0,0,2) |
|
|
|
|
25.28 |
3.520 |
30 |
(1,1,0) |
|
|
|
|
28.24 |
3.158 |
100 |
(1,1,1) |
|
|
|
|
44.60 |
2.030 |
45 |
(3,0,0) |
|
|
|
|
45.74 |
1.982 |
55 |
(1,1,3) |
|
|
|
|
51.66 |
1.768 |
30 |
(3,0,2) |
|
|
|
|
53.60 |
1.708 |
20 |
(2,2,1) |
|
|
|
|
|
|
|
|
00-029-0441 |
Gamma-Cs2 U2 O7 |
Cs2 U2 O7 |
Hexogonal |
24.26 |
3.666 |
50 |
(0,0,4) |
|
|
|
|
25.73 |
3.459 |
25 |
(1,0,1) |
|
|
|
|
27.80 |
3.206 |
100 |
(1,0,2) |
|
|
|
|
43.98 |
2.057 |
40 |
(1,1,0) |
|
|
|
|
44.97 |
2.014 |
35 |
(1,0,6) |
|
|
|
|
49.76 |
1.831 |
30 |
(0,0,8) |
|
|
|
|
50.92 |
1.792 |
40 |
(1,1,4) |
|
|
|
|
52.88 |
1.730 |
30 |
(2,0,2) |
|
|
|
|
|
|
|
|
00-002-1310 |
Wurtzite |
Zn S |
Hexogonal |
27.00 |
3.300 |
60 |
(1,0,0) |
|
|
|
|
28.59 |
3.120 |
60 |
(0,0,2) |
|
|
|
|
30.59 |
2.920 |
60 |
(1,0,1) |
|
|
|
|
47.57 |
1.910 |
100 |
(1,1,0) |
|
|
|
|
56.40 |
1.630 |
40 |
(1,1,2) |
|
|
|
|
|
|
|
|
01-077-2100 |
Sphalerite |
Zn S |
Cubic |
28.53 |
3.126 |
100 |
(1,1,1) |
|
|
|
|
33.06 |
2.707 |
8.9 |
(2,0,0) |
|
|
|
|
47.45 |
1.914 |
49.8 |
(2,2,0) |
|
|
|
|
56.31 |
1.633 |
29.4 |
(3,1,1) |
|
|
|
|
69.37 |
1.354 |
5.7 |
(4,0,0) |
|
|
|
|
76.65 |
1.242 |
8.5 |
(3,3,1) |
|
|
|
|
88.36 |
1.105 |
9 |
(4,2,2) |
|
|
|
|
|
|
|
|
00-002-0832 |
Yttrium |
Y |
Hexogonal |
28.13 |
3.170 |
100 |
(1,0,0) |
|
|
|
|
30.70 |
2.910 |
100 |
(0,0,2) |
|
|
|
|
32.05 |
2.790 |
100 |
(1,0,1) |
|
|
|
|
42.19 |
2.140 |
80 |
(1,0,2) |
|
|
|
|
48.93 |
1.860 |
80 |
(1,1,0) |
|
|
|
|
55.66 |
1.650 |
100 |
(1,0,3) |
|
|
|
|
57.56 |
1.600 |
80 |
(2,0,0) |
|
|
|
|
59.60 |
1.550 |
100 |
(1,1,2) |
|
|
|
|
60.46 |
1.530 |
80 |
(2,0,1) |
|
|
|
|
|
|
|
|
00-002-1367 |
Ytterbium |
Yb |
Cubic |
28.22 |
3.160 |
100 |
(1,1,1) |
|
|
|
|
32.65 |
2.740 |
70 |
(2,0,0) |
|
|
|
|
46.92 |
1.935 |
80 |
(2,2,0) |
|
|
|
|
55.62 |
1.651 |
100 |
(3,1,1) |
|
|
|
|
58.31 |
1.581 |
60 |
(2,2,2) |
|
|
|
|
75.58 |
1.257 |
70 |
(3,3,1) |
|
|
|
|
77.92 |
1.225 |
70 |
(4,2,0) |
|
|
|
|
|
|
|
|
07-072-5033 |
Aluminum Yttrium |
Al3 Y |
Cubic |
20.53 |
4.323 |
47.6 |
(1,0,0) |
|
|
|
|
29.19 |
3.057 |
35.9 |
(1,1,0) |
|
|
|
|
35.95 |
2.496 |
100 |
(1,1,1) |
|
|
|
|
41.75 |
2.161 |
46.2 |
(2,0,0) |
|
|
|
|
60.53 |
1.528 |
24.8 |
(2,2,0) |
|
|
|
|
|
|
|
|
01-075-6655 |
Unnamed_Garnet |
Y3 Al5 O12 |
Cubic |
27.76 |
3.211 |
18.2 |
(3,2,1) |
|
|
|
|
29.72 |
3.004 |
24.3 |
(4,0,0) |
|
|
|
|
33.32 |
2.687 |
100 |
(4,2,0) |
|
|
|
|
36.61 |
2.453 |
20.1 |
(4,2,2) |
|
|
|
|
41.11 |
2.194 |
20.8 |
(5,2,1) |
|
|
|
|
46.55 |
1.949 |
22.3 |
(5,3,2) |
|
|
|
|
52.74 |
1.734 |
16.1 |
(4,4,4) |
|
|
|
|
55.07 |
1.666 |
28.8 |
(6,4,0) |
|
|
|
|
57.33 |
1.606 |
25 |
(6,4,2) |
|
|
|
|
|
|
|
|
00-003-0888 |
Zinc Oxide |
Zn O |
Hexogonal |
31.82 |
2.810 |
80 |
(1,0,0) |
|
|
|
|
34.47 |
2.600 |
70 |
(0,0,2) |
|
|
|
|
36.19 |
2.480 |
100 |
(1,0,1) |
|
|
|
|
47.57 |
1.910 |
70 |
(1,0,2) |
|
|
|
|
56.78 |
1.620 |
80 |
(1,1,0) |
|
|
|
|
62.73 |
1.480 |
80 |
(1,0,3) |
|
|
|
|
66.23 |
1.410 |
50 |
(2,0,0) |
|
|
|
|
67.86 |
1.380 |
80 |
(1,1,2) |
|
|
|
|
69.00 |
1.360 |
70 |
(2,0,1) |
|
|
|
|
72.67 |
1.300 |
40 |
(0,0,4) |
|
|
|
|
76.81 |
1.240 |
50 |
(2,0,2) |
|
|
|
|
89.93 |
1.090 |
70 |
(2,0,3) |
|
|
|
|
|
|
|
|
00-057-0074 |
Lead Europium Fluoride |
Pb0.60 Eu0.40 F2.40 |
Trigonal |
26.38 |
3.376 |
100 |
(1,2,2) |
|
|
|
|
30.57 |
2.922 |
45 |
(2,1,4) |
|
|
|
|
43.78 |
2.066 |
64 |
(4,1,0) |
|
|
|
|
51.85 |
1.762 |
54 |
(4,1,6) |
|
|
|
|
|
|
|
|
00-016-0448 |
Aluminum Oxide Chloride |
Al O Cl |
Ortohorhombic |
26.59 |
3.350 |
100 |
(1,1,1) |
|
|
|
|
32.54 |
2.749 |
45 |
(2,0,0) |
|
|
|
|
36.49 |
2.460 |
25 |
(0,0,2) |
|
|
|
|
|
|
|
|
00-001-1243 |
Aluminum Oxide |
Al2 O3 |
Trigonal |
25.65 |
3.470 |
50 |
(0,1,2) |
|
|
|
|
35.16 |
2.550 |
75 |
(1,0,4) |
|
|
|
|
37.93 |
2.370 |
30 |
(1,1,0) |
|
|
|
|
43.47 |
2.080 |
100 |
(1,1,3) |
|
|
|
|
52.55 |
1.740 |
50 |
(0,2,4) |
|
|
|
|
57.95 |
1.590 |
100 |
(1,1,6) |
|
|
|
|
66.76 |
1.400 |
40 |
(2,1,4) |
|
|
|
|
68.42 |
1.370 |
50 |
(3,0,0) |
|
|
|
|
|
|
|
|
01-071-0255 |
triyttrium pentaaluminium oxide |
Y3 Al5 O12 |
Cubic |
18.08 |
4.902 |
33.4 |
(2,1,1) |
|
|
|
|
29.74 |
3.002 |
23.9 |
(4,0,0) |
|
|
|
|
33.35 |
2.685 |
100 |
(4,2,0) |
|
|
|
|
36.64 |
2.451 |
20.2 |
(4,2,2) |
|
|
|
|
41.15 |
2.192 |
21 |
(5,2,1) |
|
|
|
|
46.59 |
1.948 |
23.1 |
(6,1,1) |
|
|
|
|
52.78 |
1.733 |
16.1 |
(4,4,4) |
|
|
|
|
55.12 |
1.665 |
28.9 |
(6,4,0) |
|
|
|
|
57.39 |
1.604 |
25.5 |
(6,4,2) |
|
|
|
|
72.03 |
1.310 |
15.1 |
(8,4,2) |
|
|
|
|
|
|
|
|
00-001-1274 |
Fluorite |
Ca F2 |
Cubic |
28.22 |
3.160 |
67 |
(1,1,1) |
|
|
|
|
47.05 |
1.930 |
100 |
(2,2,0) |
|
|
|
|
55.66 |
1.650 |
50 |
(3,1,1) |
|
|
|
|
68.42 |
1.370 |
23 |
(4,0,0) |
|
|
|
|
75.37 |
1.260 |
23 |
(3,3,1) |
|
|
|
|
86.91 |
1.120 |
30 |
(4,2,2) |
|
|
|
|
|
|
|
|
00-048-1666 |
Potassium Hydrogen Fluoride |
H K F2 |
Tetragonal |
22.20 |
4.001 |
26 |
(1,1,0) |
|
|
|
|
31.58 |
2.831 |
23 |
(2,0,0) |
|
|
|
|
34.59 |
2.591 |
100 |
(1,1,2) |
|
|
|
|
37.87 |
2.375 |
35 |
(2,1,1) |
|
|
|
|
41.46 |
2.176 |
35 |
(2,0,2) |
|
|
|
|
45.22 |
2.003 |
12 |
(2,2,0) |
|
|
|
|
50.90 |
1.793 |
20 |
(3,1,0) |
|
|
|
|
53.04 |
1.725 |
10 |
(2,2,2) |
|
|
|
|
53.96 |
1.698 |
22 |
(0,0,4) |
|
|
|
|
|
|
|
|
00-001-0993 |
Halite |
Na Cl |
Cubic |
31.82 |
2.810 |
100 |
(2,0,0) |
|
|
|
|
45.55 |
1.990 |
83 |
(2,2,0) |
|
|
|
|
56.40 |
1.630 |
33 |
(2,2,2) |
|
|
|
|
66.23 |
1.410 |
13 |
(4,0,0) |
|
|
|
|
75.37 |
1.260 |
33 |
(4,2,0) |
|
|
|
|
84.11 |
1.150 |
20 |
(4,2,0) |
|
|
|
|
|
|
|
|
00-002-0310 |
Tungsten Oxide |
W O3 |
Triclinic |
21.24 |
4.180 |
20 |
(-1,-1,-1) |
|
|
|
|
23.14 |
3.840 |
100 |
(0,0,2) |
|
|
|
|
24.71 |
3.600 |
70 |
(2,0,0) |
|
|
|
|
26.75 |
3.330 |
50 |
(0,-2,1) |
|
|
|
|
28.87 |
3.090 |
60 |
(-1,2,1) |
|
|
|
|
33.28 |
3.690 |
100 |
(0,2,2) |
|
|
|
|
34.60 |
2.590 |
100 |
(2,2,0) |
|
|
|
|
35.60 |
2.520 |
50 |
(-2,1,2) |
|
|
|
|
37.28 |
2.410 |
20 |
(-1,0,3) |
|
|
|
|
41.79 |
2.160 |
70 |
(2,2,2) |
|
|
|
|
44.83 |
2.020 |
60 |
(3,2,0) |
|
|
|
|
47.57 |
1.910 |
50 |
(0,0,4) |
|
|
|
|
48.38 |
1.880 |
50 |
(0,4,0) |
|
|
|
|
50.08 |
1.820 |
90 |
(4,0,0) |
|
|
|
|
50.37 |
1.810 |
50 |
(-1,1,4) |
|
|
|
|
53.21 |
1.720 |
50 |
(-4,-1,1) |
|
|
|
|
56.03 |
1.640 |
70 |
(1,-2,4) |
|
|
|
|
62.26 |
1.490 |
50 |
(1,0,5) |
|
|
|
|
|
|
|
|
00-002-0414 |
Tungsten Oxide |
W O2 |
Tetragonal |
25.88 |
3.440 |
100 |
(1,1,0) |
|
|
|
|
36.96 |
2.430 |
80 |
(2,0,0) |
|
|
|
|
37.60 |
2.390 |
30 |
(1,0,1) |
|
|
|
|
52.88 |
1.730 |
70 |
(2,2,0) |
|
|
|
|
53.55 |
1.710 |
40 |
(2,1,1) |
|
|
|
|
60.03 |
1.540 |
40 |
(3,1,0) |
|
|
|
|
63.20 |
1.470 |
10 |
(2,2,1) |
|
|
|
|
66.23 |
1.410 |
20 |
(0,0,2) |
|
|
|
|
|
|
|
|
00-035-1428 |
Potassium Gadolinium Chloride |
K Gd2 Cl7 |
Monoclinic |
13.77 |
6.424 |
100 |
(0,0,2) |
|
|
|
|
14.58 |
6.072 |
80 |
(1,1,0) |
|
|
|
|
20.12 |
4.411 |
80 |
(1,1,2) |
|
|
|
|
20.18 |
4.397 |
80 |
(1,1,-2) |
|
|
|
|
25.59 |
3.478 |
80 |
(1,3,1) |
|
|
|
|
25.63 |
3.472 |
50 |
(1,3,-1) |
|
|
|
|
32.44 |
2.757 |
50 |
(1,3,3) |
|
|
|
|
32.51 |
2.752 |
50 |
(1,3,-3) |
|
|
|
|
35.18 |
2.549 |
80 |
(0,4,3) |
|
|
|
|
39.10 |
2.302 |
50 |
(2,4,1) |
|
|
|
|
39.15 |
2.299 |
50 |
(2,4,-1) |
|
|
|
|
|
|
|
|
01-073-8120 |
Yttrium lithium tetrafluoride |
Y Li F4 |
Monoclinic |
18.25 |
4.858 |
100 |
(1,0,0) |
|
|
|
|
24.12 |
3.687 |
58.3 |
(0,1,1) |
|
|
|
|
29.46 |
3.029 |
61.9 |
(-1,1,1) |
|
|
|
|
31.33 |
2.853 |
45.7 |
(1,1,1) |
|
|
|
|
38.85 |
2.316 |
22.7 |
(0,1,2) |
|
|
|
|
40.98 |
2.201 |
15.1 |
(1,0,2) |
|
|
|
|
43.27 |
2.089 |
20.4 |
(-2,1,1) |
|
|
|
|
45.96 |
1.973 |
14.8 |
(2,1,1) |
|
|
|
|
49.19 |
1.851 |
11.9 |
(-2,0,2) |
|
|
|
|
49.40 |
1.843 |
20.9 |
(0,2,2) |
|
|
|
|
51.10 |
1.786 |
21.8 |
(2,2,0) |
|
|
|
|
|
|
|
|
00-001-0824 |
Litharge |
Pb O |
Tetragonal |
29.16 |
3.060 |
100 |
(1,0,1) |
|
|
|
|
30.48 |
2.930 |
25 |
(1,0,0) |
|
|
|
|
32.90 |
2.720 |
25 |
(2,1,4) |
|
|
|
|
38.10 |
2.360 |
20 |
(1,1,2) |
|
|
|
|
45.55 |
1.990 |
20 |
(2,0,0) |
|
|
|
|
49.50 |
1.840 |
20 |
(2,0,1) |
|
|
|
|
50.98 |
1.790 |
15 |
(2,1,0) |
|
|
|
|
60.90 |
1.520 |
18 |
(1,0,3) |
|
|
|
|
63.20 |
1.470 |
20 |
(2,1,3) |
|
|
|
|
|
|
|
|
00-001-1132 |
Magnesium Aluminum |
Mg2 Al3 |
Cubic |
36.34 |
2.470 |
100 |
(1,1,1) |
|
|
|
|
37.77 |
2.380 |
53 |
(1,1,0) |
|
|
|
|
38.78 |
2.320 |
17 |
(2,2,4) |
|
|
|
|
40.80 |
2.210 |
20 |
(0,3,1) |
|
|
|
|
42.61 |
2.120 |
13 |
(3,3,5) |
|
|
|
|
62.26 |
1.490 |
17 |
(1,2,3) |
|
|
|
|
65.70 |
1.420 |
40 |
(2,0,0) |
|
|
|
|
|
|
|
|
00-001-1176 |
Aluminum |
Al |
Cubic |
38.44 |
2.340 |
100 |
(1,1,1) |
|
|
|
|
44.83 |
2.020 |
90 |
(2,0,0) |
|
|
|
|
65.19 |
1.430 |
80 |
(2,2,0) |
|
|
|
|
78.31 |
1.220 |
100 |
(3,3,1) |
|
|
|
|
82.35 |
1.170 |
50 |
(2,2,2) |
|
|
|
|
|
|
|
|
00-001-1154 |
Spinel |
Mg Al2 O4 |
Cubic |
31.48 |
2.840 |
60 |
(2,2,0) |
|
|
|
|
36.96 |
2.430 |
100.0 |
(3,1,1) |
|
|
|
|
38.78 |
2.320 |
5.0 |
(2,2,2) |
|
|
|
|
45.07 |
2.010 |
80.0 |
(4,0,0) |
|
|
|
|
56.03 |
1.640 |
20 |
(4,2,2) |
|
|
|
|
59.60 |
1.550 |
80 |
(5,1,1) |
|
|
|
|
65.70 |
1.420 |
90 |
(4,4,0) |
|
|
|
|
69.00 |
1.360 |
10 |
(5,3,1) |
|
|
|
|
74.68 |
1.270 |
10 |
(6,2,0) |
|
|
|
|
78.31 |
1.220 |
30 |
(5,3,3) |
|
|
|
|
|
|
|
|
00-006-0347 |
Yttrium Oxide Fluoride |
Y O F |
Tetragonal |
28.40 |
3.140 |
100.0 |
(1,0,1) |
|
|
|
|
32.53 |
2.750 |
16.0 |
(1,1,0) |
|
|
|
|
46.71 |
1.943 |
35.0 |
(2,0,0) |
|
|
|
|
46.99 |
1.932 |
75.0 |
(1,1,2) |
|
|
|
|
55.40 |
1.657 |
80.0 |
(2,1,1) |
|
|
|
|
40.61 |
2.220 |
10.0 |
(1,0,2) |
|
|
|
|
56.18 |
1.636 |
10.0 |
(1,0,3) |
|
|
|
|
58.32 |
1.581 |
10.0 |
(2,0,2) |
|
|
|
|
61.34 |
1.510 |
10.0 |
(1,1,3) |
|
|
|
|
63.40 |
1.466 |
10.0 |
(2,1,2) |
|
|
|
|
67.97 |
1.378 |
10.0 |
(2,2,0) |
|
|
|
|
70.97 |
1.327 |
10.0 |
(2,0,3) |
|
|
|
|
73.73 |
1.284 |
10.0 |
(1,0,4) |
|
|
|
|
74.95 |
1.266 |
10.0 |
(3,0,1) |
|
|
|
|
75.66 |
1.256 |
10.0 |
(2,1,3) |
|
|
|
|
77.33 |
1.233 |
16.0 |
(2,2,2) |
|
|
|
|
|
|
|
|
00-002-0842 |
Neodymium |
Nd |
Hexogonal |
28.97 |
3.080 |
40.0 |
(1,0,0) |
|
|
|
|
30.27 |
2.950 |
80.0 |
(0,0,2) |
|
|
|
|
32.05 |
2.790 |
100.0 |
(1,0,1) |
|
|
|
|
41.99 |
2.150 |
40.0 |
(1,0,2) |
|
|
|
|
49.79 |
1.830 |
60.0 |
(1,1,0) |
|
|
|
|
54.94 |
1.670 |
70.0 |
(1,0,3) |
|
|
|
|
59.39 |
1.555 |
80.0 |
(1,1,2) |
|
|
|
|
60.37 |
1.532 |
50.0 |
(2,0,1) |
|
|
|
|
63.20 |
1.470 |
20.0 |
(0,0,4) |
|
|
|
|
70.48 |
1.335 |
20.0 |
(1,0,4) |
|
|
|
|
77.33 |
1.233 |
20.0 |
(2,0,3) |
|
|
|
|
79.87 |
1.200 |
20.0 |
(2,1,0) |
|
|
|
|
81.67 |
1.178 |
20.0 |
(2,1,1) |
|
|
|
|
84.47 |
1.146 |
60.0 |
(1,1,4) |
|
|
|
|
|
|
|
|
00-003-0078 |
Neodymium Chloride |
Nd Cl3 |
Hexogonal |
13.83 |
6.400 |
100.0 |
(1,0,0) |
|
|
|
|
24.10 |
3.690 |
31.0 |
(1,1,0) |
|
|
|
|
25.28 |
3.520 |
62.0 |
(1,0,1) |
|
|
|
|
27.95 |
3.190 |
17.0 |
(2,0,0) |
|
|
|
|
32.17 |
2.780 |
22.0 |
(1,1,1) |
|
|
|
|
35.16 |
2.550 |
100.0 |
(2,0,1) |
|
|
|
|
37.28 |
2.410 |
17.0 |
(2,1,0) |
|
|
|
|
43.04 |
2.100 |
75.0 |
(2,1,1) |
|
|
|
|
49.50 |
1.840 |
20.0 |
(1,1,2) |
|
|
|
|
51.60 |
1.770 |
12.0 |
(3,1,0) |
|
|
|
|
56.03 |
1.640 |
12.0 |
(3,1,1) |
|
|
|
|
57.56 |
1.600 |
12.0 |
(4,0,0) |
|
|
|
|
61.80 |
1.500 |
22.0 |
(3,0,2) |
|
|
|
|
67.31 |
1.390 |
31.0 |
(2,2,2) |
|
|
|
|
69.00 |
1.360 |
5.0 |
(3,1,2) |
|
|
|
|
73.33 |
1.290 |
10.0 |
(2,0,3) |
|
|
|
|
78.31 |
1.220 |
12.0 |
(2,1,3) |
|
|
|
|
83.22 |
1.160 |
15.0 |
(4,2,1) |
|
|
|
|
|
|
|
|
00-001-0649 |
Quartz |
Si O2 |
Hexogonal |
20.88 |
4.250 |
25.0 |
(1,0,0) |
|
|
|
|
26.59 |
3.350 |
100.0 |
(1,0,1) |
|
|
|
|
36.65 |
2.450 |
15.0 |
(1,1,0) |
|
|
|
|
39.31 |
2.290 |
10.0 |
(1,0,2) |
|
|
|
|
40.42 |
2.230 |
6.0 |
(1,1,1) |
|
|
|
|
42.61 |
2.120 |
9.0 |
(2,0,0) |
|
|
|
|
46.04 |
1.970 |
8.0 |
(2,0,1) |
|
|
|
|
50.08 |
1.820 |
25.0 |
(1,1,2) |
|
|
|
|
55.30 |
1.660 |
8.0 |
(1,0,3) |
|
|
|
|
60.03 |
1.540 |
20.0 |
(2,1,1) |
|
|
|
|
67.86 |
1.380 |
25.0 |
(2,1,2) |
|
|
|
|
|
|
|
|
00-001-0793 |
Nantokite |
Cu Cl |
Cubic |
28.59 |
3.120 |
100.0 |
(1,1,1) |
|
|
|
|
33.15 |
2.700 |
8.0 |
(2,0,0) |
|
|
|
|
47.57 |
1.910 |
60.0 |
(2,2,0) |
|
|
|
|
56.40 |
1.630 |
30.0 |
(3,1,1) |
|
|
|
|
69.58 |
1.350 |
6.0 |
(4,0,0) |
|
|
|
|
76.81 |
1.240 |
8.0 |
(3,3,1) |
|
|
|
|
88.90 |
1.100 |
6.0 |
(4,2,2) |
|
|
|
|
95.58 |
1.040 |
4.0 |
(5,1,1) |
|
|
|
|
|
|
|
|
00-001-0169 |
Cadmium Chloride |
Cd Cl2 |
Trigonal |
15.26 |
5.800 |
100.0 |
(0,0,3) |
|
|
|
|
27.17 |
3.280 |
60.0 |
(1,0,1) |
|
|
|
|
33.80 |
2.650 |
80.0 |
(1,0,4) |
|
|
|
|
37.44 |
2.400 |
25.0 |
(0,1,5) |
|
|
|
|
45.55 |
1.990 |
12.0 |
(1,0,7) |
|
|
|
|
47.31 |
1.920 |
40.0 |
(1,1,0) |
|
|
|
|
55.30 |
1.660 |
8.0 |
(0,2,1) |
|
|
|
|
59.18 |
1.560 |
12.0 |
(0,2,4) |
|
|
|
|
61.80 |
1.500 |
6.0 |
(2,0,5) |
|
|
|
|
64.28 |
1.448 |
4.0 |
(0,0,12) |
|
|
|
|
|
|
|
|
00-001-0081 |
Iron Oxide Chloride |
Fe O Cl |
Orthorhombic |
10.78 |
8.200 |
100.0 |
(0,1,0) |
|
|
|
|
26.03 |
3.420 |
75.0 |
(1,1,0) |
|
|
|
|
35.45 |
2.530 |
63.0 |
(0,3,0) |
|
|
|
|
38.10 |
2.360 |
31.0 |
(1,1,1) |
|
|
|
|
44.14 |
2.050 |
8.0 |
(1,2,1) |
|
|
|
|
48.10 |
1.890 |
31.0 |
(2,0,0) |
|
|
|
|
50.37 |
1.810 |
20.0 |
(2,1,0) |
|
|
|
|
56.03 |
1.640 |
23.0 |
(0,0,2) |
|
|
|
|
57.17 |
1.610 |
5.0 |
(0,1,2) |
|
|
|
|
60.90 |
1.520 |
31.0 |
(0,2,2) |
|
|
|
|
67.31 |
1.390 |
10.0 |
(0,5,1) |
|
|
|
|
76.81 |
1.240 |
15.0 |
(2,4,1) |
|
|
|
|
62.73 |
1.480 |
13.0 |
(1,1,2) |
|
|
|
|
82.35 |
1.170 |
5.0 |
(3,0,1) |
|
|
|
|
|
|
|
|
00-001-1040 |
Cobalt Titanium Oxide |
Co Ti O3 |
Trigonal |
24.03 |
3.700 |
40.0 |
(0,1,2) |
|
|
|
|
32.90 |
2.720 |
100.0 |
(1,0,4) |
|
|
|
|
35.45 |
2.530 |
70.0 |
(1,1,0) |
|
|
|
|
40.61 |
2.220 |
30.0 |
(1,1,3) |
|
|
|
|
49.21 |
1.850 |
50.0 |
(0,2,4) |
|
|
|
|
53.55 |
1.710 |
60.0 |
(1,1,6) |
|
|
|
|
57.17 |
1.610 |
12.0 |
(1,2,2) |
|
|
|
|
62.26 |
1.490 |
50.0 |
(2,1,4) |
|
|
|
|
63.69 |
1.460 |
50.0 |
(3,0,0) |
|
|
|
|
71.40 |
1.320 |
22.0 |
(1,1,9) |
|
|
|
|
75.37 |
1.260 |
12.0 |
(2,2,0) |
|
|
|
|
|
|
|
|
00-001-1282 |
Cobalt Bromide |
Co Br2 |
Hexagonal |
14.51 |
6.100 |
75.0 |
(0,0,1) |
|
|
|
|
28.87 |
3.090 |
25.0 |
(0,0,2) |
|
|
|
|
31.59 |
2.830 |
50.0 |
(1,0,1) |
|
|
|
|
44.37 |
2.040 |
13.0 |
(0,0,3) |
|
|
|
|
48.93 |
1.860 |
100.0 |
(1,1,0) |
|
|
|
|
57.95 |
1.590 |
25.0 |
(2,0,0) |
|
|
|
|
59.60 |
1.550 |
25.0 |
(2,0,1) |
|
|
|
|
80.92 |
1.187 |
50.0 |
(2,1,1) |
|
|
|
|
|
|
|
|
00-001-0601 |
Manganese Fluoride |
Mn F2 |
Tetragonal |
25.73 |
3.460 |
100.0 |
(1,1,0) |
|
|
|
|
32.53 |
2.750 |
48.0 |
(1,0,1) |
|
|
|
|
37.77 |
2.380 |
20.0 |
(1,1,1) |
|
|
|
|
50.08 |
1.820 |
80.0 |
(2,1,1) |
|
|
|
|
53.21 |
1.720 |
16.0 |
(2,2,0) |
|
|
|
|
56.03 |
1.640 |
8.0 |
(0,0,2) |
|
|
|
|
60.03 |
1.540 |
6.0 |
(3,1,0) |
|
|
|
|
62.12 |
1.493 |
10.0 |
(1,1,2) |
|
|
|
|
63.78 |
1.458 |
20.0 |
(3,0,1) |
|
|
|
|
75.87 |
1.253 |
5.0 |
(3,2,1) |
|
|
|
|
80.11 |
1.197 |
5.0 |
(2,2,2) |
|
|
|
|
|
|
|
|
00-001-0856 |
Silver Nitrate Oxide |
Ag N O3 |
Orthorhombic |
19.67 |
4.510 |
50.0 |
(1,1,1) |
|
|
|
|
21.77 |
4.080 |
50.0 |
(1,0,2) |
|
|
|
|
24.30 |
3.660 |
38.0 |
(0,2,0) |
|
|
|
|
29.76 |
3.000 |
100.0 |
(2,1,1) |
|
|
|
|
31.94 |
2.800 |
38.0 |
(1,1,3) |
|
|
|
|
32.78 |
2.730 |
44.0 |
(1,2,2) |
|
|
|
|
35.45 |
2.530 |
38.0 |
(2,2,0) |
|
|
|
|
39.31 |
2.290 |
31.0 |
(2,1,3) |
|
|
|
|
40.23 |
2.240 |
25.0 |
(1,3,1) |
|
|
|
|
41.99 |
2.150 |
15.0 |
(3,1,1) |
|
|
|
|
43.47 |
2.080 |
50.0 |
(0,2,4) |
|
|
|
|
46.28 |
1.960 |
18.0 |
(3,2,0) |
|
|
|
|
49.79 |
1.830 |
25.0 |
(3,2,2) |
|
|
|
|
53.89 |
1.700 |
15.0 |
(3,2,3) |
|
|
|
|
55.30 |
1.660 |
15.0 |
(3,3,1) |
|
|
|
|
62.26 |
1.490 |
10.0 |
(2,1,6) |
|
|
|
|
|
|
|
|
00-001-0174 |
Lead Sodium |
Pb Na |
Tetragonal |
15.37 |
5.760 |
100.0 |
(2,0,1) |
|
|
|
|
16.68 |
5.310 |
35.0 |
(1,1,2) |
|
|
|
|
19.54 |
4.540 |
40.0 |
(2,2,0) |
|
|
|
|
24.03 |
3.700 |
60.0 |
(2,2,2) |
|
|
|
|
31.36 |
2.850 |
90.0 |
(4,2,0) |
|
|
|
|
33.80 |
2.650 |
90.0 |
(2,2,4) |
|
|
|
|
35.60 |
2.520 |
20.0 |
(4,1,3) |
|
|
|
|
38.27 |
2.350 |
30.0 |
(5,1,2) |
|
|
|
|
39.86 |
2.260 |
30.0 |
(4,4,0) |
|
|
|
|
40.80 |
2.210 |
10.0 |
(3,3,4) |
|
|
|
|
43.47 |
2.080 |
20.0 |
(5,3,2) |
|
|
|
|
46.28 |
1.960 |
20.0 |
(5,3,3) |
|
|
|
|
56.78 |
1.620 |
10.0 |
(0,0,8) |
|
|
|
|
59.18 |
1.560 |
20.0 |
(4,2,7) |
|
|
|
|
65.70 |
1.420 |
10.0 |
(5,3,7) |
|
|
|
|
|
|
|
|
00-001-1174 |
Gold |
Au |
Cubic |
38.27 |
2.350 |
100.0 |
(1,1,1) |
|
|
|
|
44.60 |
2.030 |
75.0 |
(2,0,0) |
|
|
|
|
64.68 |
1.440 |
75.0 |
(2,2,0) |
|
|
|
|
77.55 |
1.230 |
88.0 |
(3,1,1) |
|
|
|
|
82.35 |
1.170 |
62.0 |
(2,2,2) |
|
|
|
|
98.08 |
1.020 |
38.0 |
(4,0,0) |
|
|
|
|
111.84 |
0.930 |
75.0 |
(3,3,1) |
|
|
|
|
115.66 |
0.910 |
75.0 |
(4,2,0) |
|
|
|
|
136.27 |
0.830 |
50.0 |
(4,2,2) |
|
|
|
|
|
|
|
|
00-004-0796 |
Gold Magnesium |
Au Mg |
Cubic |
27.34 |
3.260 |
70.0 |
(1,0,0) |
|
|
|
|
38.96 |
2.310 |
100.0 |
(1,1,0) |
|
|
|
|
48.10 |
1.890 |
60.0 |
(1,1,1) |
|
|
|
|
56.40 |
1.630 |
60.0 |
(2,0,0) |
|
|
|
|
63.69 |
1.460 |
77.0 |
(2,1,0) |
|
|
|
|
70.78 |
1.330 |
90.0 |
(2,1,1) |
|
|
|
|
84.11 |
1.150 |
60.0 |
(2,2,0) |
|
|
|
|
89.93 |
1.090 |
70.0 |
(3,0,0) |
|
|
|
|
96.81 |
1.030 |
83.0 |
(3,1,0) |
|
|
|
|
103.04 |
0.984 |
60.0 |
(3,1,1) |
|
|
|
|
109.54 |
0.943 |
50.0 |
(2,2,2) |
|
|
|
|
116.47 |
0.906 |
60.0 |
(3,2,0) |
|
|
|
|
123.86 |
0.873 |
100.0 |
(3,2,1) |
|
|
|
|
|
|
|
|
00-009-0127 |
Europium Titanium Oxide |
Eu Ti O3 |
Cubic |
22.72 |
3.910 |
20.0 |
(1,0,0) |
|
|
|
|
32.41 |
2.760 |
100.0 |
(1,1,0) |
|
|
|
|
40.04 |
2.250 |
25.0 |
(1,1,1) |
|
|
|
|
46.46 |
1.953 |
30.0 |
(2,0,0) |
|
|
|
|
52.36 |
1.746 |
12.0 |
(2,1,0) |
|
|
|
|
57.80 |
1.594 |
40.0 |
(2,1,1) |
|
|
|
|
67.81 |
1.381 |
20.0 |
(2,2,0) |
|
|
|
|
77.18 |
1.235 |
20.0 |
(3,1,0) |
|
|
|
|
95.09 |
1.044 |
20.0 |
(3,2,1) |