Materials Data on Sr2GaP2(O4F)2 by Materials Project

Abstract

Sr2GaP2(O4F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to seven O and two F atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.03 Å. There are one shorter (2.49 Å) and one longer (2.58 Å) Sr–F bond lengths. 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 2.50–2.94 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.91 Å. Ga is bonded to four O and two F atoms to form GaO4F2 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. There is one shorter (1.90 Å) and one longer (2.00 Å) Ga–F bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Ga, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Sr, one Ga, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sr and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Sr, one Ga, and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Sr and one Ga atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two Sr and one Ga atom.