Materials Data on MgScBO4 by Materials Project

Abstract

MgScBO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent ScO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sc–O bond distances ranging from 1.97–2.24 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.01–2.33 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OMg2Sc2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Sc3+ atoms to form distorted OMg2Sc2 trigonal pyramids that share corners with five OMgSc2B tetrahedra, corners with two equivalent OMg2Sc2 trigonal pyramids, and edges with two equivalent OMg2Sc2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two equivalent Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one B3+ atom. In the seventh O2- site, O2- is bonded to one Mg2+, two equivalent Sc3+, and one B3+ atom to form distorted corner-sharing OMgSc2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Mg2+, one Sc3+, and one B3+ atom to form distorted corner-sharing OMg2ScB tetrahedra.