Materials Data on SrCo2H2(SeO3)4 by Materials Project

Abstract

SrCo2H2(SeO3)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.77 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.09–2.19 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 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 1.00 Å. 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 1.73–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third 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 1.69–1.87 Å. In the fourth 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 1.69–1.88 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Co2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Co2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Co2+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Co2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Co2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Co2+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Co2+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+, one H1+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Co2+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+, one H1+, and one Se4+ atom.