Materials Data on Ba2YB2ClO6 by Materials Project

Abstract

Ba2Y(BO3)2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. Both Ba–Cl bond lengths are 3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.01 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.40 Å. Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.43 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three 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 O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.