Materials Data on BaNaSc(BO3)2 by Materials Project

Abstract

ScBaNa(BO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. There are three shorter (2.48 Å) and three longer (2.86 Å) Na–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.81 Å) and three longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.13 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.11 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ba2+, one Sc3+, and one B3+ atom.