Materials Data on Sr3Er2(BO3)4 by Materials Project
Sr3Er2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.99 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.89 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted corner-sharing ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.19–2.56 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.60 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one 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 are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third 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 fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Er3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Er3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Er3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Er3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Er3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Er3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Er3+, and one B3+ atom.