Materials Data on InH6(CO3)3 by Materials Project

Abstract

InH6(CO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In2+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.33 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ 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. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ 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 six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the second 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 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one In2+, one C+3.33+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms.