Materials Data on CaSbF5 by Materials Project

Abstract

CaSbF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four SbF6 octahedra, edges with two SbF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Ca–F bond distances ranging from 2.22–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four SbF6 octahedra, edges with two SbF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ca–F bond distances ranging from 2.22–2.78 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–F bond distances ranging from 2.14–2.32 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–F bond distances ranging from 2.15–2.33 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom.