DOI: 10.17188/1287644
title: Materials Data on Sr20P12Br(O16F)3 by Materials Project

description: Sr20P12Br(O16F)3 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.41–2.79 Å. The Sr–Br bond length is 3.00 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.53–2.84 Å. The Sr–F bond length is 2.45 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to six O, one Br, and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.88 Å. The Sr–Br bond length is 3.30 Å. The Sr–F bond length is 2.50 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.53–2.84 Å. The Sr–F bond length is 2.45 Å. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.89 Å. In the sixth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.97 Å. In the seventh Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.85 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.98 Å. In the ninth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.95 Å. In the tenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.98 Å. In the eleventh Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the twelfth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the thirteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and two Br atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.85 Å. There are one shorter (2.98 Å) and one longer (3.43 Å) Sr–Br bond lengths. In the fourteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. The Sr–F bond length is 2.44 Å. In the fifteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.53–2.84 Å. The Sr–F bond length is 2.45 Å. In the sixteenth Sr site, Sr is bonded to six O and one F atom to form distorted SrO6F pentagonal bipyramids that share corners with two equivalent SrO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.53–2.83 Å. The Sr–F bond length is 2.45 Å. In the seventeenth Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.51 Å) and three longer (2.55 Å) Sr–O bond lengths. In the eighteenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. In the nineteenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.85 Å. In the twentieth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.98 Å. In the twenty-first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.94 Å. In the twenty-second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.96 Å. In the twenty-third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.99 Å. In the twenty-fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. There are eight inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent SrO6F pentagonal bipyramids and an edgeedge with one SrO6F pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SrO6F pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SrO6F pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. There are two inequivalent Br sites. In the first Br site, Br is bonded to six Sr atoms to form distorted face-sharing BrSr6 octahedra. In the second Br site, Br is bonded to six Sr atoms to form distorted face-sharing BrSr6 octahedra. There are six inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three equivalent Sr atoms. In the third F site, F is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the fourth F site, F is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the fifth F site, F is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the sixth F site, F is bonded in a trigonal planar geometry to three equivalent Sr atoms.