Materials Data on Na3InH3(SO4)3 by Materials Project

Abstract

(Na3InH2(SO4)3)2H2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional and consists of six hydrogen molecules and one Na3InH2(SO4)3 framework. In the Na3InH2(SO4)3 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.75 Å. There are a spread of Na–O bond distances ranging from 2.26–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.61 Å. There are a spread of Na–O bond distances ranging from 2.26–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.61 Å. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. There are four inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. All In–O bond lengths are 2.18 Å. In the second In2+ site, In2+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. All In–O bond lengths are 2.17 Å. In the third In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.18 Å) In–O bond lengths. In the fourth In2+ site, In2+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. All In–O bond lengths are 2.19 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two Na1+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ atom. There are three inequivalent S+5.33+ sites. In the first S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the third S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S+5.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one In2+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In2+, and one S+5.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one S+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In2+, and one S+5.33+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one S+5.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S+5.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+5.33+ atom.