Materials Data on InH4CSeO7 by Materials Project
InCH4SeO7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one InCH4SeO7 sheet oriented in the (0, 1, 0) direction. In2+ is bonded to seven O2- atoms to form edge-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.14–2.35 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one In2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.