Materials Data on Ca2MgV10(H8O11)4 by Materials Project

Abstract

Ca2MgV10(H8O11)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. There are four inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.29 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.25 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.40 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 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. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ca and two equivalent H atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the fourth O site, O is bonded to six V atoms to form OV6 octahedra that share an edgeedge with one OV6 octahedra and edges with four equivalent OV3H tetrahedra. In the fifth O site, O is bonded to three V and one H atom to form OV3H tetrahedra that share a cornercorner with one OV3H tetrahedra, edges with two equivalent OV6 octahedra, and an edgeedge with one OV3H tetrahedra. In the sixth O site, O is bonded in a distorted water-like geometry to two V atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca and one V atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two V and one H atom. In the ninth O site, O is bonded in a trigonal planar geometry to two V and one H atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two equivalent V atoms. In the eleventh O site, O is bonded in a single-bond geometry to one V atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two equivalent H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Mg and two equivalent H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms.