DOI: 10.17188/1714775
title: Materials Data on CsLi2Gd4(BO3)5 by Materials Project

description: CsLi2Gd4(BO3)5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.25 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO5 trigonal bipyramids and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO5 trigonal bipyramids and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. There are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.50 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.53 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.66 Å. In the fourth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share edges with two GdO7 pentagonal bipyramids and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.26–2.57 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share edges with two GdO7 pentagonal bipyramids and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.31–2.51 Å. There are six inequivalent B3+ sites. In the first 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. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the third 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. In the fourth 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 fifth 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 sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Gd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+, one Gd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Gd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+, one Gd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Gd3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, one Gd3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Gd3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Li1+, one Gd3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two Gd3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Gd3+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two Gd3+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two Gd3+, and one B3+ atom.