Materials Data on Sm2B4O9 by Materials Project

Abstract

Sm2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.74 Å. In the second Sm3+ site, Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.67 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 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 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 Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sm3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sm3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sm3+ and two B3+ atoms.