Materials Data on Sn4P3NO12 by Materials Project

Abstract

Sn4P3NO12 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.13 Å. In the second Sn3+ site, Sn3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.11 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. N3- is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.95 Å) and three longer (3.12 Å) N–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+, one P5+, and one N3- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+, one P5+, and one N3- atom.