DOI: 10.17188/1652690
title: Materials Data on LiSbP(OF3)2 by Materials Project

description: LiSbP(OF3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 trigonal pyramids that share a cornercorner with one SbO2F4 octahedra and corners with two equivalent PO2F2 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Li–O bond length is 1.93 Å. There are a spread of Li–F bond distances ranging from 1.89–2.21 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.53 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The Sb–O bond length is 2.61 Å. There are a spread of Sb–F bond distances ranging from 1.94–2.31 Å. In the second Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share corners with two PO2F2 tetrahedra and a cornercorner with one LiOF3 trigonal pyramid. There are one shorter (2.01 Å) and one longer (2.02 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.89–1.93 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share a cornercorner with one SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 44°. There is one shorter (1.47 Å) and one longer (1.55 Å) P–O bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the second P4+ site, P4+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share a cornercorner with one SbO2F4 octahedra and corners with two equivalent LiOF3 trigonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is one shorter (1.47 Å) and one longer (1.54 Å) P–O bond length. There is one shorter (1.54 Å) and one longer (1.57 Å) P–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sb5+ and one P4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P4+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one P4+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Li1+ and one P4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one P4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.