Materials Data on Sr2Fe2P3(O6F)2 by Materials Project

Abstract

Sr2Fe2P3(O6F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.75 Å. There are a spread of Sr–F bond distances ranging from 2.55–2.65 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.81 Å. There are a spread of Sr–F bond distances ranging from 2.61–2.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. The Fe–F bond length is 2.10 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. The Fe–F bond length is 2.12 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr, one Fe, and one P atom. In the ninth O site, O is bonded in a linear geometry to one Fe and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the twelfth O site, O is bonded in a linear geometry to one Fe and one P atom. There are two inequivalent F sites. In the first F site, F is bonded to three Sr and one Fe atom to form a mixture of distorted edge and corner-sharing FSr3Fe tetrahedra. In the second F site, F is bonded to three Sr and one Fe atom to form a mixture of distorted edge and corner-sharing FSr3Fe tetrahedra.