Materials Data on Ba2CaTi2CuF14 by Materials Project
Ba2CaTi2CuF14 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 2.67–3.07 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 2.67–3.10 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 2.67–3.09 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 2.67–3.11 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 2.30–2.67 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 2.30–2.67 Å. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Ti–F bond distances ranging from 1.88–1.99 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Ti–F bond distances ranging from 1.88–2.00 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Ti–F bond distances ranging from 1.88–2.00 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ti–F bond distances ranging from 1.88–1.99 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Cu–F bond distances ranging from 1.96–2.71 Å. In the second Cu1+ site, Cu1+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Cu–F bond distances ranging from 1.95–2.72 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 Ca2+, and one Ti+3.50+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Cu1+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Cu1+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Ti+3.50+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Cu1+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Ti+3.50+ atom. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Ti+3.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Cu1+ atom. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Ti+3.50+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom.