Materials Data on La5Sb4(O4F)3 by Materials Project

Abstract

La5Sb4(O4F)3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.69 Å. There are one shorter (2.43 Å) and one longer (2.80 Å) La–F bond lengths. In the second La3+ site, La3+ is bonded in a distorted q6 geometry to eight O2- and one F1- atom. There are four shorter (2.58 Å) and four longer (2.69 Å) La–O bond lengths. The La–F bond length is 2.57 Å. Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.98 Å) and two longer (2.00 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Sb3+, and one F1- atom. The O–F bond length is 2.71 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Sb3+, and one F1- atom. The O–F bond length is 2.82 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Sb3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five La3+ and eight O2- atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms.