Materials Data on Ba6Sr11I34 by Materials Project

Abstract

Ba6Sr11I34 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 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.83 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 3.42–4.09 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 3.41–3.92 Å. There are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sr–I bond distances ranging from 3.21–3.40 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Sr–I bond distances ranging from 3.21–3.38 Å. In the third Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 16–66°. There are a spread of Sr–I bond distances ranging from 3.20–3.36 Å. In the fourth Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Sr–I bond distances ranging from 3.24–3.37 Å. In the fifth Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Sr–I bond distances ranging from 3.15–3.36 Å. In the sixth Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sr–I bond distances ranging from 3.24–3.35 Å. There are seventeen inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two Sr2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Sr2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the seventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Sr2+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Sr2+ atom. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the tenth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the twelfth I1- site, I1- is bonded in a T-shaped geometry to three Sr2+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Sr2+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Sr2+ atom. In the sixteenth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Sr2+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Sr2+ atom.