Materials Data on Sm3B5O12 by Materials Project

Abstract

Sm3B5O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.74 Å. In the second Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.19–2.88 Å. There are four inequivalent B3+ sites. In the first 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 1.37–1.54 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 1.35–1.41 Å. 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 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.57 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sm3+ and two B3+ atoms.