Materials Data on Ba6Zn(InCl10)2 by Materials Project

Abstract

Ba6Zn(InCl10)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.21–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.39 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.50 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.74 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.33 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.44–2.66 Å. In the second In3+ site, In3+ is bonded to six Cl1- atoms to form edge-sharing InCl6 octahedra. There are a spread of In–Cl bond distances ranging from 2.49–2.63 Å. There are twenty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with three ClBa3In tetrahedra and edges with three ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one In3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one In3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one In3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Zn2+ atom. In the thirteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with nine ClBa3In tetrahedra and edges with four ClBa4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the sixteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zn2+ atom. In the nineteenth Cl1- site, Cl1- is bonded to three Ba2+ and one In3+ atom to form distorted ClBa3In tetrahedra that share corners with ten ClBa4 tetrahedra and edges with three ClBa3In tetrahedra. In the twentieth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms.