Materials Data on In2H5(SeO4)3 by Materials Project

Abstract

In2H5(SeO4)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2H5(SeO4)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to two equivalent H1+ and four O2- atoms to form InH2O4 octahedra that share corners with four SeO4 tetrahedra. Both In–H bond lengths are 1.69 Å. There are two shorter (2.50 Å) and two longer (2.59 Å) In–O bond lengths. In the second In+2.50+ site, In+2.50+ is bonded in a rectangular see-saw-like geometry to one H1+ and three O2- atoms. The In–H bond length is 1.70 Å. There are a spread of In–O bond distances ranging from 2.13–2.16 Å. In the third In+2.50+ site, In+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.53 Å) and two longer (2.56 Å) In–O bond lengths. There are five 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 0.98 Å. 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one In+2.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one In+2.50+ atom. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH2O4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Se–O bond distances ranging from 1.64–1.79 Å. In the second Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH2O4 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Se–O bond distances ranging from 1.63–1.79 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.80 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom.