Materials Data on K3Gd(BO3)2 by Materials Project

Abstract

K3Gd(BO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.13 Å. Gd3+ is bonded to seven O2- atoms to form corner-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.35–2.46 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 is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent K1+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Gd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+, one Gd3+, and one B3+ atom.