Materials Data on Ba2(InAs)5 by Materials Project
Ba2(InAs)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven As3- atoms to form distorted BaAs7 pentagonal bipyramids that share a cornercorner with one InAs4 tetrahedra, edges with four BaAs7 pentagonal bipyramids, edges with two equivalent InAs4 tetrahedra, and faces with two equivalent BaAs7 pentagonal bipyramids. There are a spread of Ba–As bond distances ranging from 3.35–3.40 Å. In the second Ba2+ site, Ba2+ is bonded to seven As3- atoms to form distorted BaAs7 pentagonal bipyramids that share corners with three equivalent InAs4 tetrahedra, edges with six BaAs7 pentagonal bipyramids, and an edgeedge with one InAs4 tetrahedra. There are a spread of Ba–As bond distances ranging from 3.38–3.59 Å. There are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four BaAs7 pentagonal bipyramids, corners with two equivalent InAs4 tetrahedra, and edges with three BaAs7 pentagonal bipyramids. There are a spread of In–As bond distances ranging from 2.73–2.75 Å. In the second In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.71 Å) and two longer (2.75 Å) In–As bond lengths. In the third In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.74 Å) and one longer (2.75 Å) In–As bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.75 Å) and one longer (2.84 Å) In–As bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.72 Å) and one longer (2.79 Å) In–As bond lengths. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of corner, edge, and face-sharing AsBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. In the second As3- site, As3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form a mixture of corner, edge, and face-sharing AsBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–68°. In the third As3- site, As3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form a mixture of corner and edge-sharing AsBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 25–55°. In the fourth As3- site, As3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of corner, edge, and face-sharing AsBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. In the fifth As3- site, As3- is bonded to two equivalent Ba2+ and four In+2.20+ atoms to form a mixture of corner and edge-sharing AsBa2In4 octahedra. The corner-sharing octahedra tilt angles range from 25–68°.