Materials Data on Sr2ZnNi2(PO4)4 by Materials Project

Abstract

Sr2Ni2Zn(PO4)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sr2Ni2Zn(PO4)4 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.82–2.21 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.78–2.15 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ni–O bond distances ranging from 1.30–2.40 Å. In the second Ni3+ site, Ni3+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Ni–O bond distances ranging from 1.29–2.34 Å. Zn2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.89–2.52 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.62–1.89 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.59–1.95 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.06–2.21 Å. In the fourth 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 1.01–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate 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 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 Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni3+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni3+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one Ni3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni3+ and one P5+ atom.