Materials Data on Ba2MgCuNi2F14 by Materials Project

Abstract

Ba2MgNi2CuF14 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 2.62–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–2.99 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 2.70–2.96 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 two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.06–2.64 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.06–2.50 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 50–56°. There are a spread of Ni–F bond distances ranging from 1.91–2.04 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 45–58°. There are a spread of Ni–F bond distances ranging from 1.85–1.96 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 48–59°. There are a spread of Ni–F bond distances ranging from 1.86–1.96 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 49–59°. There are a spread of Ni–F bond distances ranging from 1.85–1.99 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 45–58°. There are a spread of Cu–F bond distances ranging from 1.90–2.27 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 48–59°. There are a spread of Cu–F bond distances ranging from 1.91–2.33 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Ni3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate 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 two equivalent Ba2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Cu2+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Ni3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Mg2+, and one Ni3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ni3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ni3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ni3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ni3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ni3+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Cu2+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Mg2+, 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 3-coordinate geometry to one Ba2+, one Mg2+, and one Ni3+ 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 2-coordinate geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ni3+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Mg2+, and one Ni3+ 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 2-coordinate geometry to one Ba2+, one Mg2+, and one Cu2+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ni3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Mg2+, and one Ni3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ni3+ atom.