Materials Data on SrNi(PO4)2 by Materials Project

Abstract

SrNi(PO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrNi(PO4)2 sheet oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.21 Å. Ni4+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Ni–O bond distances ranging from 1.20–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.61–1.92 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.05–2.22 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ni4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni4+ and one P5+ atom.