Materials Data on CaSb4H6(SO8)2 by Materials Project

Abstract

CaSb4H6(SO8)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.52 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.31 Å. In the second Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one H1+, and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S2+ atom.