Materials Data on SrMgV2O7 by Materials Project

Abstract

SrMgV2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.11 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four VO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of V–O bond distances ranging from 1.71–1.78 Å. In the second V5+ site, V5+ is bonded to five O2- 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 32–42°. There are a spread of V–O bond distances ranging from 1.70–2.04 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.39 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mg2+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mg2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, and two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+, one Mg2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mg2+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one Mg2+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mg2+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Mg2+, and one V5+ atom.