Materials Data on Ca4LaB3O10 by Materials Project

Abstract

LaCa4O(BO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent LaO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 68–75°. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with four equivalent CaO6 octahedra and edges with two equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of La–O bond distances ranging from 2.31–2.55 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 is two shorter (1.39 Å) and one longer (1.40 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, one La3+, and one B3+ atom to form distorted corner-sharing OCa2LaB tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent La3+ atoms to form corner-sharing OCa2La2 tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one B3+ atom.