Materials Data on Sr5Zr3F22 by Materials Project
Sr5Zr3F22 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first 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 2.39–2.98 Å. In the second 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 2.39–2.60 Å. In the third 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 2.42–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.46 Å) and four longer (2.58 Å) Sr–F bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.34 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.21 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Zr4+ atom.