Materials Data on Ba2MgTi2CuF14 by Materials Project
Ba2MgTi2CuF14 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 2.66–2.95 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 2.64–2.97 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 2.64–2.96 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 2.63–2.97 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 2.00–2.29 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 2.00–2.26 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 49–66°. There are a spread of Ti–F bond distances ranging from 1.91–1.98 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 49–67°. There are a spread of Ti–F bond distances ranging from 1.91–1.98 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 49–67°. There are a spread of Ti–F bond distances ranging from 1.92–1.99 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 49–67°. There are a spread of Ti–F bond distances ranging from 1.91–1.98 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 TiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Cu–F bond distances ranging from 2.08–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Cu–F bond distances ranging from 2.08–2.56 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 Ti+3.50+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a 1-coordinate 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 3-coordinate geometry to one Ba2+, one Mg2+, and one Cu1+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Cu1+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate 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 Mg2+, and one Ti+3.50+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ 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 Mg2+, 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 Mg2+, and one Ti+3.50+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ti+3.50+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Cu1+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ti+3.50+ atom. In the seventeenth F1- site, F1- is bonded in a 2-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 Mg2+, and one Ti+3.50+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate 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 Mg2+, and one Ti+3.50+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ti+3.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Cu1+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ti+3.50+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ 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.