Materials Data on Ba6Ca11I34 by Materials Project

Abstract

Ba6Ca11I34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.54–3.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.50–3.92 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ca–I bond distances ranging from 3.06–3.24 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Ca–I bond distances ranging from 3.08–3.23 Å. In the third Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–63°. There are a spread of Ca–I bond distances ranging from 3.06–3.20 Å. In the fourth Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Ca–I bond distances ranging from 3.09–3.19 Å. In the fifth Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of Ca–I bond distances ranging from 3.02–3.22 Å. In the sixth Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ca–I bond distances ranging from 3.10–3.19 Å. There are seventeen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two Ca2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Ca2+ atoms. In the seventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Ca2+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and one Ca2+ atom. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and two Ca2+ atoms. In the tenth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the twelfth I1- site, I1- is bonded in a T-shaped geometry to three Ca2+ atoms. In the thirteenth I1- site, I1- is bonded to two Ba2+ and two Ca2+ atoms to form distorted corner-sharing IBa2Ca2 trigonal pyramids. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom. In the sixteenth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Ca2+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Ca2+ atom.