Materials Data on Cu5Bi2(B2O7)2 by Materials Project

Abstract

Cu5Bi2B4O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. In the fourth 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 1.92–2.66 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.10 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 are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the third 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 1.37–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.62 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.66 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one Bi3+ atom. In the second O2- site, O2- is bonded to two Cu2+ and two equivalent Bi3+ atoms to form distorted corner-sharing OCu2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one B3+, and two equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one B3+, and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded to two Cu2+ and two equivalent Bi3+ atoms to form distorted corner-sharing OCu2Bi2 tetrahedra. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom.