Materials Data on Ba2V2ZnCuF14 by Materials Project

Abstract

Ba2V2CuZnF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.02 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.01 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of V–F bond distances ranging from 1.93–2.01 Å. In the second V+3.50+ site, V+3.50+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of V–F bond distances ranging from 1.93–2.02 Å. In the third V+3.50+ site, V+3.50+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of V–F bond distances ranging from 1.94–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of V–F bond distances ranging from 1.93–2.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Cu–F bond distances ranging from 1.94–2.46 Å. In the second Cu1+ site, Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Cu–F bond distances ranging from 1.94–2.47 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zn–F bond distances ranging from 2.12–2.22 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zn–F bond distances ranging from 2.11–2.19 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+3.50+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one V+3.50+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one V+3.50+, and one Cu1+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one V+3.50+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cu1+, and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cu1+, and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one V+3.50+, and one Cu1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one V+3.50+, and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one V+3.50+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one V+3.50+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+3.50+, and one Zn2+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one V+3.50+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+3.50+, and one Zn2+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+3.50+, and one Zn2+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cu1+, and one Zn2+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one V+3.50+ atom. In the seventeenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V+3.50+, and one Cu1+ atom. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one V+3.50+, and one Zn2+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+3.50+, and one Cu1+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+3.50+, and one Cu1+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one V+3.50+, and one Cu1+ atom. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+3.50+, and one Zn2+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one V+3.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+3.50+, and one Cu1+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cu1+, and one Zn2+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+3.50+, and one Zn2+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one V+3.50+ atom. In the twenty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one V+3.50+ atom.