Materials Data on Ba2MgCuSn2F14 by Materials Project
Ba2MgCuSn2F14 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 2.67–3.02 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 2.71–3.06 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 2.71–2.99 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 2.67–2.97 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 2.04–2.27 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 1.98–2.30 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 SnF6 octahedra. The corner-sharing octahedra tilt angles range from 54–73°. There are a spread of Cu–F bond distances ranging from 2.03–2.62 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four SnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–74°. There are a spread of Cu–F bond distances ranging from 2.03–2.67 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Sn–F bond distances ranging from 2.16–2.20 Å. In the second Sn3+ site, Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Sn–F bond distances ranging from 1.99–2.05 Å. In the third Sn3+ site, Sn3+ is bonded to six F1- atoms to form distorted SnF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 70–74°. There are a spread of Sn–F bond distances ranging from 2.20–2.31 Å. In the fourth Sn3+ site, Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Sn–F bond distances ranging from 1.98–2.05 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 Sn3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Sn3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cu2+, and one Sn3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Sn3+ 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 distorted trigonal planar geometry to one Ba2+, one Mg2+, and one Cu2+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Sn3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Sn3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sn3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sn3+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Mg2+, and one Sn3+ atom. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Sn3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Sn3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Sn3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Cu2+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Sn3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Sn3+ atom. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Sn3+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Sn3+ atom. In the twentieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Sn3+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Cu2+, and one Sn3+ atom. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Sn3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Sn3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one Sn3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar 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 Sn3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Sn3+ atom. In the twenty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Sn3+ atom.