Materials Data on Sb5PO10 by Materials Project

Abstract

Sb5PO10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.29 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.24 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.67 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.35 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom.