DOI: 10.17188/1740024
title: Materials Data on In5(Mo9O14)2 by Materials Project

description: In5Mo18O28 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Mo+2.28+ sites. In the first Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.26 Å. In the second Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.97–2.16 Å. In the third Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.27 Å. In the fourth Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.20 Å. In the fifth Mo+2.28+ site, Mo+2.28+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.12 Å. In the sixth Mo+2.28+ site, Mo+2.28+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the seventh Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.20 Å. In the eighth Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.21 Å. In the ninth Mo+2.28+ site, Mo+2.28+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.15 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.26 Å) and one longer (2.30 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded in a square co-planar geometry to four O2- atoms. All In–O bond lengths are 2.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mo+2.28+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInMo3 tetrahedra. In the second O2- site, O2- is bonded to three Mo+2.28+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInMo3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo+2.28+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+2.28+ atoms. In the fifth O2- site, O2- is bonded to two Mo+2.28+ and two equivalent In3+ atoms to form OIn2Mo2 tetrahedra that share corners with three equivalent OInMo3 tetrahedra and an edgeedge with one OIn2Mo2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mo+2.28+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.28+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+2.28+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the eleventh O2- site, O2- is bonded to three Mo+2.28+ and one In3+ atom to form distorted corner-sharing OInMo3 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+2.28+ atoms.