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. 2023 Jan 17;79(Pt 2):95–98. doi: 10.1107/S2056989023000336

Table 3. Experimental details.

Crystal data
Chemical formula BaNi2Fe(PO4)3
M r 595.52
Crystal system, space group Orthorhombic, I m m a
Temperature (K) 296
a, b, c (Å) 10.4711 (2), 13.2007 (3), 6.6132 (1)
V3) 914.12 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 10.46
Crystal size (mm) 0.32 × 0.25 × 0.19
 
Data collection
Diffractometer Bruker X8 APEX Diffractometer
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.624, 0.748
No. of measured, independent and observed [I > 2σ(I)] reflections 18099, 1460, 1440
R int 0.029
(sin θ/λ)max−1) 0.893
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.015, 0.036, 1.21
No. of reflections 1460
No. of parameters 58
Δρmax, Δρmin (e Å−3) 1.33, −0.78

Computer programs: APEX3 (Bruker, 2016), SAINT (Bruker, 2016), SAINT (Bruker, 2016), SHELXT2014/4 (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ), ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006), publCIF (Westrip, 2010).