Materials Data on LaSc3(BO3)4 by Materials Project

Abstract

LaSc3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.52 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.16 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.16 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Sc3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom.