Materials Data on CaMoF5 by Materials Project
CaMoF5 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 MoF6 octahedra, edges with two MoF6 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 2.21–2.55 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four MoF6 octahedra, edges with two MoF6 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 2.22–2.54 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with two equivalent MoF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–F bond distances ranging from 2.07–2.12 Å. In the second Mo3+ site, Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with two equivalent MoF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–F bond distances ranging from 2.07–2.12 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 Mo3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Mo3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom.