Materials Data on SnBO3 by Materials Project

Abstract

BSnO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. 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 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.32 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.00–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Sn3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Sn3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one Sn3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Sn3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one B3+ and two Sn3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Sn3+ atom.