Materials Data on La2B4O9 by Materials Project

Abstract

La2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 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 is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. 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 1.46–1.53 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 1.47–1.57 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 1.44–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two La3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two La3+ and two B3+ atoms.