Dirichlet

Data for VDPs of U and O (H₂O) atoms in the b -UO₂SO₄Ç3.5H₂O crystal structure

Brandenburg N.P., Loopstra B.O. // Cryst.Struct.Commun.1973, V.2, 243-246.

Central atom:U1 (0.1852 0.9895 0.2304)

V(VDP)=9.00A³; R_sd=1.290A; D(VDP)=0.049A; S(VDP)=25.42A²; G₃=0.08376

{4/5 5/2 } {3/10 }

N	Atom	x	y	z	d, A	S, A²	V, A³	SA, %
1	O10	0.265	0.362	0.323	1.750	5.028	1.467	21.47
2	O9	0.361	0.617	0.210	1.763	5.222	1.535	21.69
3	O3	0.486	0.433	0.384	2.338	3.225	1.257	12.10
4	O4	0.353	0.591	0.454	2.341	3.167	1.235	11.93
5	O5	0.174	0.469	0.081	2.390	2.910	1.159	10.95
6	O2	0.369	0.343	0.152	2.396	3.031	1.211	11.21
7	O7	0.164	0.608	0.264	2.408	2.838	1.139	10.65

Central atom:O8 (0.500 0.966 0.250)

V(VDP)= 24.82A³; R_sd=1.810A; D(VDP)= 0.071A; S(VDP)= 47.69A²; G₃=0.08385

{4/6 5/4 6/2 7/4 } {3/28 }

N	Atom	x	y	z	d, A	S, A²	V, A³	SA, %
1	O7	0.336	1.108	0.236	2.679	14.17	12.16	16.12
2	O7	0.664	1.108	0.264	2.679	14.17	12.16	16.12
3	O6	0.394	0.822	0.051	2.780	16.30	14.52	16.67
4	O6	0.606	0.822	0.449	2.780	16.30	14.52	16.67
5	O10	0.765	0.862	0.323	3.597	4.12	4.75	3.85
6	O10	0.235	0.862	0.177	3.597	4.12	4.75	3.85
7	O5	0.674	0.969	0.081	3.626	5.53	6.42	4.81
8	O5	0.326	0.969	0.419	3.626	5.53	6.42	4.81
9	O1	0.452	1.229	0.041	3.677	5.29	6.23	4.86
10	O1	0.548	1.229	0.459	3.677	5.29	6.23	4.86
11	O5	0.326	1.031	-0.081	3.884	2.12	2.63	1.85
12	O5	0.674	1.031	0.581	3.884	2.12	2.63	1.85
*13	O9	0.639	0.617	0.290	4.176	2.29	3.07	1.73
*14	O9	0.361	0.617	0.210	4.176	2.29	3.07	1.73
*15	O1	0.452	0.771	0.541	4.302	0.17	0.24	0.11
*16	O1	0.548	0.771	-0.041	4.302	0.17	0.24	0.11