Materials Data on Ba2CaCuSn2F14 by Materials Project

Abstract

Ba2CaCuSn2F14 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 2.65–3.15 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 2.67–3.19 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 2.69–3.08 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 2.74–3.13 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 2.26–2.83 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 2.24–2.90 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.94–2.75 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.97–2.79 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.14–2.23 Å. In the second Sn3+ site, Sn3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.18–2.32 Å. In the third Sn3+ site, Sn3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 1.99–2.04 Å. In the fourth Sn3+ site, Sn3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 1.99–2.04 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, 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 distorted single-bond 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 Ca2+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar 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 Cu2+, and one Sn3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Sn3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Ca2+, and one Sn3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Sn3+ atom. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, 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 distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Sn3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Sn3+ 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 Sn3+ atom. In the seventeenth F1- site, F1- is bonded in a 3-coordinate 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 Ca2+, and one Sn3+ atom. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one Sn3+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Sn3+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cu2+, and one Sn3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Sn3+ atom. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Ca2+, 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 Ca2+, and one Cu2+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Sn3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, 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.