Materials Data on Sr5Cr3F19 by Materials Project

Abstract

Sr5Cr3F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.68 Å. In the second Sr2+ site, Sr2+ is bonded to seven F1- atoms to form distorted SrF7 pentagonal bipyramids that share corners with two CrF6 octahedra, a cornercorner with one SrF7 pentagonal bipyramid, and edges with two CrF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sr–F bond distances ranging from 2.41–2.64 Å. In the third Sr2+ site, Sr2+ is bonded to seven F1- atoms to form distorted SrF7 pentagonal bipyramids that share corners with three CrF6 octahedra, a cornercorner with one SrF7 pentagonal bipyramid, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sr–F bond distances ranging from 2.47–2.72 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.94 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–3.01 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.37–2.89 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.43–2.65 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.38–3.02 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.34–2.68 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–3.11 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra and a cornercorner with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 1.88–2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share edges with two SrF7 pentagonal bipyramids. There are a spread of Cr–F bond distances ranging from 1.92–2.01 Å. In the third Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra, a cornercorner with one SrF7 pentagonal bipyramid, and an edgeedge with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Cr–F bond distances ranging from 1.95–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra and a cornercorner with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 1.92–2.01 Å. In the fifth Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one CrF6 octahedra and a cornercorner with one SrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Cr–F bond distances ranging from 1.92–2.23 Å. In the sixth Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one SrF7 pentagonal bipyramid. There are a spread of Cr–F bond distances ranging from 1.91–1.98 Å. There are thirty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Cr3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and one Cr3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two Cr3+ atoms. In the twenty-ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one Cr3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-third F1- site, F1- is bonded in a 3-coordinate geometry to three Sr2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-fifth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the thirty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom.