Materials Data on Ba2ZnCuNi2F14 by Materials Project

Abstract

Ba2Ni2CuZnF14 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 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.14 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.14 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ni–F bond distances ranging from 1.96–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ni–F bond distances ranging from 1.84–2.01 Å. In the third Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ni–F bond distances ranging from 1.97–2.12 Å. In the fourth Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–F bond distances ranging from 1.84–2.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four NiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–F bond distances ranging from 1.86–2.10 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–F bond distances ranging from 1.91–1.98 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 2.04–2.33 Å. In the second Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 2.04–2.54 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 Ni3+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Ni3+, and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Ni3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Ni3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ni3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ni3+, and one Zn2+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the twenty-first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to two Ba2+ and one Ni3+ atom. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Zn2+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ni3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ni3+ atom.