Materials Data on Sr2Mg2V3O14 by Materials Project

Abstract

Sr2Mg2V3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.94 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.30 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are three inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.73–2.29 Å. In the second V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of V–O bond distances ranging from 1.72–2.16 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Sr and two V atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Mg, and one V atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one V atom. In the fifth O site, O is bonded in a T-shaped geometry to one Mg and two V atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and two V atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to two Sr and one V atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Sr, two Mg, and one V atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sr, one Mg, and one V atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Mg, and one V atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sr and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Sr and one O atom. The O–O bond length is 1.25 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom.