Materials Data on Ca5Cr3O13 by Materials Project

Abstract

Ca5Cr3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.05 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent CrO4 tetrahedra and an edgeedge with one CrO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.21–2.55 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.68 Å) Cr–O bond length. In the second Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–O bond length. In the third Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ca2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Cr+5.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one Cr+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one Cr+5.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom.