. 2014 Nov 27;4:7231. doi: 10.1038/srep07231

Table 1. Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) for Na₃[Ti₂P₂O₁₀F] from NPD data at RT. Space group I4/mmm, unit cell parameters a = 6.41763 (8) Å, c = 10.66360 (16) Å, V = 439.19 (1) Å³, Z = 4. Discrepancy factors: R_p = 3.49%; R_wp = 4.50%, R_exp = 1.67%, χ² = 7.26, R_B = 4.34%.

	site	x	y	z	U_iso*/U_eq	Occ. (<1)
Na1	8h	0.2760 (5)	0.2760 (5)	0.00000	0.048 (3)	0.714 (11)
Ti	4e	0.00000	0.00000	0.1980 (3)	0.0068 (8)*
O1	16n	0.00000	0.30816 (14)	0.16445 (9)	0.0058 (4)*
O2	4e	0.00000	0.00000	0.35731 (19)	0.0117 (5)*
P	4d	0.00000	0.50000	0.25000	0.0004 (5)*
F	2a	0.00000	0.00000	0.00000	0.0079 (7)*
Atomic displacement parameters (Å²)