Table 3.

X-ray powder diffraction data for orthorhombic and tetragonal BaB₈O₁₃

Orthorhombic BaB8O13 (25 °C)a					Tetragonal BaB8O13 (725 °C)b
a = 8.550 ± 0.001 ÅC					a = 8.630 ± 0.001 Åc
b= 17.352 ± 0.002 Å					c = 13.268 ± 0.004 Å
c= 13.211 ± 0.003 Å					D(calc) = 2.899d g/cm3
D(calc) = 2.927 g/cm3 Z = 8					Z = 4
d(Å)	I	hkl	2θ(°)	d(Å)		I	hkl	2θ(°)obs	2θ(°)calc
7.25	10	021	12.20
6.09	55	120	14.54	6.10		55	110	14.50	14.50
5.24	100	102	16.92	5.25		35	102	16.85	16.84
4.35	6	040	20.42	4.32		11	200	20.55	20.56
4.277	5	200	20.75
4.120	13	041	21.55
4.068	8	201	21.83	4.107		13	201	21.62	21.64
3.916	6	103	22.69
3.872	13	140	22.95
3.836	6	220	23.17	3.859		8	210	23.03	23.03
3.714	13	141	23.94
3.682	5	221	24.15	3.702		9	211	24.02	23.99
3.625	5	042	24.54
3.590	7	202	24.78	3.616		8	202	24.60	24.59
3.572	9	123	24.91
3.515	2	212	25.32
3.337	95	142	26.69
3.316	100	222	26.86	3.337		78	212	26.69	26.70
3.124	3	151	28.55
3.081	14	104	28.96	3.096		5	104	28.81	28.81
3.047	30	240	29.29	3.050		30	220	29.26	29.25
2.965	2	241	30.12
2.904	80	124	30.77	2.904		29	114	30.63	30.65
2.895		060, 223	30.86
2.826	4	061	31.64
2.740	25	160	32.65
2.709	25	320	33.04	2.730		28	310	32.78	32.79
2.683	11	161	33.37
2.650	16	321,062	33.80	2.673		14	311	33.50	33.50
2.617	25	302	34.24	2.640		20	302	33.93	33.94
2.531	5	162	35.43
2.524	6	105	35.54	2.535		4	105	35.38	35.36
2.510	7	144	35.75
2.502	9	224	35.86	2.517		7	214	35.64	35.66
2.418	5	063	37.15
2.393	4	303, 054	37.56
2.380	3	234, 170, +	37.76
2.346	3	341, 171	38.34
2.326	4	163	38.68
2.306	4	323	39.02
2.251	30	262	40.02
2.241	50	342	40.20	2.252		67	322	40.00	40.01
2.238		244	40.27
2.169	14	080	41.60	2.155		17	400	41.88	41.83
2.138	20	400	42.23
2.132	25	026,106	42.35
2.122	8	410	42.56
2.111	11	401, 164	42.81
2.105	17	263, 180, +	42.93
2.094	19	173, 324, +	43.17	2.107		23	314	42.89	42.88
2.076	7	181, 420	43.57
2.050	6	421	44.13
2.033	3	402	44.52
2.003	10	182, 136	45.24
1.980	12	422	45.79	1.996		23	412	45.40	45.40

^aData from NBS standard pattern (CuK_α1, λ = 1.54056 Å, W standard, a = 3.16516 Å). [5]

^bFrom sample 1, table 2.

^cUnit cell constants and their standard errors are based on least-squares refinement of the variance-covariance matrix derived from the unweighted Δθ residuals.

^dCalculated with equation given in figure 3.