Materials Data on CaBiF5 by Materials Project
CaBiF5 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 BiF6 octahedra, edges with two BiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Ca–F bond distances ranging from 2.21–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four BiF6 octahedra, edges with two BiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of Ca–F bond distances ranging from 2.22–2.81 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Bi–F bond distances ranging from 2.24–2.32 Å. In the second Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Bi–F bond distances ranging from 2.23–2.32 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 Bi3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Bi3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom.