Materials Data on Ca2CrH3(IO5)2 by Materials Project

Abstract

Ca2CrH3(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Ca–H bond length is 2.72 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. Cr3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.88 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one H1+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cr3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.