Materials Data on Ba2CaCo2CuF14 by Materials Project

Abstract

Ba2CaCo2CuF14 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 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.76–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.73–3.24 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.21 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.27–2.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.29–2.56 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Co–F bond distances ranging from 1.87–2.00 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Co–F bond distances ranging from 1.84–2.04 Å. In the third Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Co–F bond distances ranging from 1.87–2.00 Å. In the fourth Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Co–F bond distances ranging from 1.89–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Cu–F bond distances ranging from 1.89–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Cu–F bond distances ranging from 1.89–2.46 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Co3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Co3+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Co3+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu2+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Co3+, and one Cu2+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Co3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Co3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Co3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu2+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Co3+, and one Cu2+ atom. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co3+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Co3+, and one Cu2+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Co3+, and one Cu2+ atom. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Co3+, and one Cu2+ atom. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Co3+, and one Cu2+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu2+ atom. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Co3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Co3+ atom.