Materials Data on CaVSi4(H2O5)3 by Materials Project

Abstract

CaVSi4(H2O5)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.93 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.27 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted tetrahedral geometry to four H atoms. In the fifth O site, O is bonded in a linear geometry to one Ca and one H atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one V, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one V, and one Si atom. In the ninth O site, O is bonded in a linear geometry to two Si atoms.