Materials Data on CaWF5 by Materials Project

Abstract

CaWF5 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 CaF7 pentagonal bipyramids that share corners with four WF6 octahedra, edges with two WF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Ca–F bond distances ranging from 2.20–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four WF6 octahedra, edges with two WF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Ca–F bond distances ranging from 2.20–2.58 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six F1- atoms to form WF6 octahedra that share corners with two equivalent WF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of W–F bond distances ranging from 2.09–2.14 Å. In the second W3+ site, W3+ is bonded to six F1- atoms to form WF6 octahedra that share corners with two equivalent WF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of W–F bond distances ranging from 2.09–2.14 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one W3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one W3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one W3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one W3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one W3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one W3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one W3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one W3+ atom.