DOI: 10.17188/1736423
title: Materials Data on Cu5Sn(BO5)2 by Materials Project

description: Cu5Sn(BO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two CuO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Cu–O bond distances ranging from 1.93–2.63 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 1.97–2.62 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.77 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with two equivalent SnO6 octahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.57 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.68 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cu–O bond distances ranging from 1.99–2.45 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 1.38–1.40 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 1.37–1.39 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one CuO6 octahedra and edges with five CuO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sn–O bond distances ranging from 2.04–2.19 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the third O2- site, O2- is bonded to three Cu2+ and one Sn4+ atom to form distorted corner-sharing OCu3Sn tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one B3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the seventh O2- site, O2- is bonded to three Cu2+ and one Sn4+ atom to form corner-sharing OCu3Sn tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Cu2+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one Sn4+ atom.