Name and formula
Reference code: 04-012-8451
Compound name: Barium Titanium Oxide
Common name: á`-Ba2 Ti O4
Empirical formula: Ba2O4Ti
Chemical formula: Ba2TiO4
Crystallographic parameters
Crystal system: Orthorhombic
Space group: P21nb
Space group number: 33
a (A): 6,1070
b (A): 22,9520
c (A): 10,5400
Alpha (°): 90,0000
Beta (°): 90,0000
Gamma (°): 90,0000
Volume of cell (10^6 pm^3): 1477,37
Z: 12,00
RIR: 3,48
Subfiles and Quality
Subfiles: Inorganic
LPF Pattern
Quality: Star (S)
Comments
ANX: AB2X4
Creation Date: 2008-12-05
Modification Date: 2011-01-13
ANX: AB2X4
LPF Collection Code: 2042272
Sample Preparation: Sample annealed at 673 K for 2-3 d, or cooled very slowly from 1613 K to rt with cooling rate of 50 K h-1
Calculated Pattern Original Remarks: LPF Editor Comment: preparation of starting â-form described in Acta Crystallogr. (1961) 14, 875-881. Unit Cell Data Source: Single Crystal.
References
Primary reference: Calculated from LPF using POWD-12++
Structure: Gunter J.R., Jameson G.B., Acta Crystallogr., Sec. C: Cryst. Struct. Commun., 40, 207,210, (1984)
Peak list
No. h k l d [A] 2Theta[deg] I [%]
1 0 2 0 11,47600 7,697 0,1
2 0 1 1 9,57830 9,226 0,1
3 0 2 1 7,76280 11,390 0,1
4 0 3 1 6,19150 14,294 0,5
5 0 4 0 5,73800 15,430 0,1
6 1 2 0 5,39120 16,429 0,1
7 0 0 2 5,28410 16,765 7,2
8 1 0 1 5,28410 16,765 7,2
9 1 1 1 5,14940 17,206 0,4
10 0 1 2 5,14940 17,206 0,4
11 0 4 1 5,03960 17,584 0,1
12 0 2 2 4,79970 18,471 0,2
13 1 2 1 4,79970 18,471 0,2
14 0 3 2 4,34790 20,409 13,8
15 1 3 1 4,34790 20,409 13,8
16 1 4 0 4,18180 21,229 0,3
17 1 1 2 3,93090 22,602 1,4
18 1 4 1 3,88700 22,860 1,0
19 0 4 2 3,88700 22,860 1,0
20 0 6 0 3,82530 23,234 0,1
21 1 2 2 3,76860 23,589 0,1
22 0 6 1 3,59580 24,740 5,5
23 1 3 2 3,53770 25,153 45,7
24 0 5 2 3,46540 25,686 0,3
25 1 5 1 3,46540 25,686 0,3
26 0 2 3 3,35940 26,511 0,1
27 1 6 0 3,24190 27,491 26,1
28 0 3 3 3,19280 27,922 16,9
29 0 6 2 3,09860 28,789 100,0
30 1 6 1 3,09860 28,789 100,0
31 2 0 0 3,05350 29,224 74,0
32 1 0 3 3,04530 29,304 96,8
33 2 2 0 2,95080 30,264 2,9
34 2 1 1 2,90920 30,708 0,8
35 0 8 0 2,86900 31,149 0,1
36 2 2 1 2,84160 31,457 0,2
37 1 3 3 2,82940 31,596 0,7
38 0 7 2 2,78610 32,100 0,1
39 1 7 1 2,78610 32,100 0,1
40 1 6 2 2,76120 32,398 7,3
41 2 4 0 2,69000 33,280 0,3
42 1 4 3 2,69000 33,280 0,3
43 2 0 2 2,64200 33,903 0,9
44 0 0 4 2,63500 33,995 0,8
45 2 1 2 2,62470 34,133 0,3
46 2 4 1 2,61150 34,311 0,8
47 0 6 3 2,58760 34,638 18,5
48 1 7 2 2,53320 35,406 0,4
49 1 5 3 2,53320 35,406 0,4
50 0 8 2 2,52130 35,579 1,1
51 1 8 1 2,52130 35,579 1,1
52 2 3 2 2,49730 35,932 11,3
53 0 3 4 2,49140 36,020 9,3
54 0 9 1 2,47870 36,211 22,0
55 2 4 2 2,39990 37,443 1,4
56 0 7 3 2,39990 37,443 1,4
57 1 6 3 2,38640 37,663 2,2
58 2 6 0 2,38640 37,663 2,2
59 1 2 4 2,36740 37,977 0,1
60 1 8 2 2,32750 38,654 5,8
61 2 6 1 2,32750 38,654 5,8
62 1 3 4 2,30680 39,014 9,7
63 0 9 2 2,29560 39,213 5,2
64 2 1 3 2,29560 39,213 5,2
65 2 2 3 2,25960 39,864 0,1
66 1 7 3 2,22930 40,429 0,2
67 1 4 4 2,22930 40,429 0,2
68 2 3 3 2,20680 40,859 13,6
69 2 7 1 2,18600 41,266 1,3
70 0 6 4 2,17390 41,506 27,8
71 2 6 2 2,17390 41,506 27,8
72 1 9 2 2,14850 42,020 0,3
73 1 10 0 2,14850 42,020 0,3
74 2 4 3 2,13860 42,224 0,4
75 1 5 4 2,13860 42,224 0,4
76 1 10 1 2,10520 42,926 0,2
77 0 10 2 2,10520 42,926 0,2
78 1 8 3 2,08820 43,293 0,1
79 2 8 0 2,08820 43,293 0,1
80 0 9 3 2,06380 43,832 3,4
81 0 11 1 2,04480 44,260 1,8
82 1 6 4 2,04480 44,260 1,8
83 0 3 5 2,03230 44,547 11,3
84 3 2 0 2,00440 45,201 0,3
85 3 0 1 1,99870 45,337 1,1
86 1 0 5 1,99260 45,484 4,5
87 3 1 1 1,99260 45,484 4,5
88 1 1 5 1,98740 45,609 1,1
89 2 1 4 1,98740 45,609 1,1
90 2 6 3 1,97410 45,934 14,6
91 1 9 3 1,95520 46,404 0,2
92 2 8 2 1,94350 46,700 0,8
93 1 11 1 1,94350 46,700 0,8
94 3 3 1 1,93380 46,948 2,2
95 2 3 4 1,93040 47,036 2,8
96 0 10 3 1,92440 47,191 12,4
97 2 9 1 1,92440 47,191 12,4
98 0 5 5 1,91270 47,498 2,0
99 0 12 0 1,91270 47,498 2,0
100 3 1 2 1,89250 48,037 1,4
101 3 4 1 1,88750 48,172 1,1
102 2 7 3 1,88750 48,172 1,1
103 0 12 1 1,88190 48,324 1,8
104 1 4 5 1,88190 48,324 1,8
105 3 2 2 1,87340 48,558 0,1
106 0 6 5 1,84620 49,320 4,0
107 3 3 2 1,84300 49,412 6,8
108 0 9 4 1,83490 49,645 1,0
109 2 9 2 1,83490 49,645 1,0
110 1 12 0 1,82520 49,926 3,5
111 1 5 5 1,82520 49,926 3,5
112 1 12 1 1,79850 50,720 16,0
113 3 6 0 1,79850 50,720 16,0
114 2 6 4 1,77150 51,549 11,9
115 3 6 1 1,77150 51,549 11,9
116 3 0 3 1,76140 51,866 14,4
117 1 9 4 1,75520 52,063 23,7
118 3 5 2 1,75520 52,063 23,7
119 3 2 3 1,74100 52,520 1,2
120 0 13 1 1,74100 52,520 1,2
121 2 10 2 1,73270 52,791 0,7
122 2 1 5 1,72980 52,887 0,9
123 0 10 4 1,72980 52,887 0,9
124 1 12 2 1,72470 53,055 3,1
125 2 2 5 1,71650 53,329 0,2
126 3 3 3 1,71650 53,329 0,2
127 2 9 3 1,70990 53,551 1,9
128 0 3 6 1,70990 53,551 1,9
129 2 11 1 1,70090 53,857 1,8
130 3 6 2 1,70090 53,857 1,8
131 2 3 5 1,69180 54,170 11,1
132 0 4 6 1,67990 54,586 3,8
133 0 12 3 1,67990 54,586 3,8
134 1 10 4 1,66510 55,112 0,1
135 3 8 0 1,66020 55,288 0,4
136 2 4 5 1,66020 55,288 0,4
137 1 3 6 1,64860 55,711 6,1
138 2 8 4 1,64000 56,029 0,5
139 3 8 1 1,64000 56,029 0,5
140 2 10 3 1,62480 56,600 0,7
141 0 9 5 1,62480 56,600 0,7
142 2 12 0 1,62090 56,749 1,5
143 1 12 3 1,62090 56,749 1,5
144 3 6 3 1,60210 57,476 3,0
145 2 12 1 1,60210 57,476 3,0
146 3 2 4 1,59640 57,701 2,5
147 0 6 6 1,59640 57,701 2,5
148 1 5 6 1,58450 58,175 0,3
149 3 8 2 1,58450 58,175 0,3
150 1 11 4 1,57990 58,361 2,2
151 2 6 5 1,57990 58,361 2,2
152 0 13 3 1,57640 58,503 1,7
153 3 3 4 1,57640 58,503 1,7
154 2 9 4 1,57020 58,757 1,3
155 1 9 5 1,57020 58,757 1,3
156 2 12 2 1,54930 59,629 4,2
157 0 12 4 1,54930 59,629 4,2
158 1 6 6 1,54450 59,833 4,0
159 1 13 3 1,52680 60,599 6,1
160 4 0 0 1,52680 60,599 6,1
161 3 10 0 1,52270 60,779 3,5
162 2 0 6 1,52270 60,779 3,5
163 4 2 0 1,51340 61,193 1,0
164 2 13 1 1,51340 61,193 1,0
165 2 10 4 1,50730 61,467 0,7
166 3 10 1 1,50730 61,467 0,7
167 1 7 6 1,50040 61,781 0,9
168 1 12 4 1,50040 61,781 0,9
169 2 3 6 1,49340 62,102 0,5
170 0 2 7 1,49340 62,102 0,5
171 2 8 5 1,48460 62,512 0,6
172 3 6 4 1,48460 62,512 0,6
173 0 3 7 1,47740 62,851 0,5
174 2 12 3 1,47180 63,118 4,9
175 2 4 6 1,47180 63,118 4,9
176 1 15 1 1,46980 63,213 5,3
177 0 15 2 1,46980 63,213 5,3
178 3 0 5 1,46430 63,478 1,5
179 4 1 2 1,46430 63,478 1,5
180 1 0 7 1,46190 63,595 1,9
181 4 4 1 1,46190 63,595 1,9
182 3 2 5 1,45260 64,050 0,1
183 1 2 7 1,44930 64,213 0,1
184 3 9 3 1,44930 64,213 0,1
185 2 5 6 1,44580 64,388 0,6
186 3 7 4 1,44580 64,388 0,6
187 4 3 2 1,44020 64,668 0,3
188 1 11 5 1,44020 64,668 0,3
189 3 3 5 1,43820 64,769 0,4
190 4 5 1 1,43600 64,881 0,9
191 1 3 7 1,43600 64,881 0,9
192 0 16 0 1,43440 64,962 0,8
193 2 9 5 1,43440 64,962 0,8
194 1 15 2 1,42870 65,253 1,0
195 4 4 2 1,42080 65,662 0,8
196 0 16 1 1,42080 65,662 0,8
197 2 6 6 1,41470 65,981 4,1
198 1 9 6 1,40770 66,351 1,5
Structure
No. Name Elem. X Y Z Biso sof Wyck.
1 BA1 Ba 0,74000 0,28019 0,07570 0,5000 1,0000 4*
2 BA2 Ba 0,76120 0,61145 0,07750 0,5000 1,0000 4*
3 BA3 Ba 0,78500 0,94609 0,07450 0,5000 1,0000 4*
4 BA4 Ba 0,25460 0,16852 0,19950 0,5000 1,0000 4*
5 BA5 Ba 0,28600 0,50140 0,20080 0,5000 1,0000 4*
6 BA6 Ba 0,23750 0,83483 0,20100 0,5000 1,0000 4*
7 TI1 Ti 0,78000 0,09480 0,08480 0,5000 1,0000 4*
8 TI2 Ti 0,75700 0,42770 0,08430 0,5000 1,0000 4*
9 TI3 Ti 0,75000 0,75980 0,08540 0,5000 1,0000 4*
10 O1 O 0,52400 0,07290 0,15200 0,5000 1,0000 4*
11 O2 O 0,99800 0,07030 0,18900 0,5000 1,0000 4*
12 O3 O 0,80900 0,17140 0,05800 0,5000 1,0000 4*
13 O4 O 0,80100 0,05600 0,93500 0,5000 1,0000 4*
14 O5 O 0,51000 0,39270 0,14400 0,5000 1,0000 4*
15 O6 O 0,98100 0,41590 0,19500 0,5000 1,0000 4*
16 O7 O 0,67800 0,50210 0,05600 0,5000 1,0000 4*
17 O8 O 0,81100 0,38990 0,93400 0,5000 1,0000 4*
18 O9 O 0,53300 0,74870 0,20200 0,5000 1,0000 4*
19 O10 O 0,00400 0,72730 0,14300 0,5000 1,0000 4*
20 O11 O 0,80800 0,83580 0,06200 0,5000 1,0000 4*
21 O12 O 0,68400 0,72310 0,93600 0,5000 1,0000 4*
Stick Pattern
Wyszukiwarka