Materials Data on CsH3(SeO3)2 by Materials Project

Abstract

CsH3(SeO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.25–3.38 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.83 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.81 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one H1+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se4+ atom.