Materials Data on Bi3(B3O7)2 by Materials Project

Abstract

Bi3(B3O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 1.35–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.62 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.90 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.89 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.33+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Bi+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Bi+3.33+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Bi+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Bi+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Bi+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Bi+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi+3.33+ atom.