Materials Data on Ca4YB3O10 by Materials Project

Abstract

YCa4O(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 to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent YO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 67–79°. There are a spread of Ca–O bond distances ranging from 2.32–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.98 Å. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with four equivalent CaO6 octahedra and edges with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. There are two inequivalent B3+ sites. In the first 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 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 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one B3+ atom to form distorted corner-sharing OCa2YB tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the third O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.