Materials Data on InAsH2O5 by Materials Project

InAsH2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.26 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one In3+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms.