Materials Data on Sn6P3NO14 by Materials Project

Abstract

Sn6P3NO14 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.19 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.14 Å) and two longer (2.16 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. N3- is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of N–O bond distances ranging from 3.04–3.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.67+, one P5+, and one N3- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.67+, one P5+, and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+, one P5+, and one N3- atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Sn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sn+2.67+, one P5+, and one N3- atom.