DOE OSTI2020
Ca5Zr3F22 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.68 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.54 Å. 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 2.10–2.25 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 2.12–2.18 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Ca2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Ca2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Zr4+ atoms.