Materials Data on NaScB2O5 by Materials Project

Abstract

NaScB2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.90 Å. Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.16 Å. There are two 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 1.36–1.42 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 1.35–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one B3+ atom.