Materials Data on Ba2MgCuBi2F14 by Materials Project

Ba2MgCuBi2F14 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 2.64–3.10 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 2.64–3.11 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 2.64–3.11 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 2.64–3.11 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 1.95–2.52 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 1.95–2.52 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 two BiF7 pentagonal bipyramids and edges with two BiF7 pentagonal bipyramids. There are a spread of Cu–F bond distances ranging from 1.93–2.57 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two BiF7 pentagonal bipyramids and edges with two BiF7 pentagonal bipyramids. There are a spread of Cu–F bond distances ranging from 1.93–2.58 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven F1- atoms to form distorted BiF7 pentagonal bipyramids that share a cornercorner with one CuF6 octahedra and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Bi–F bond distances ranging from 2.22–2.59 Å. In the second Bi3+ site, Bi3+ is bonded to seven F1- atoms to form distorted BiF7 pentagonal bipyramids that share a cornercorner with one CuF6 octahedra and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Bi–F bond distances ranging from 2.22–2.58 Å. In the third Bi3+ site, Bi3+ is bonded to seven F1- atoms to form distorted BiF7 pentagonal bipyramids that share a cornercorner with one CuF6 octahedra and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Bi–F bond distances ranging from 2.22–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven F1- atoms to form distorted BiF7 pentagonal bipyramids that share a cornercorner with one CuF6 octahedra and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Bi–F bond distances ranging from 2.22–2.59 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Bi3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Mg2+, one Cu2+, and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Mg2+, one Cu2+, and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Bi3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Bi3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Mg2+, one Cu2+, and one Bi3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi3+ atom. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one Bi3+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one Bi3+ atom. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one Bi3+ atom. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Bi3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one Bi3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Mg2+, one Cu2+, and one Bi3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Bi3+ atom.