Materials Data on Sr3Pr2(BO3)4 by Materials Project

Abstract

Sr3Pr2(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 2.51–3.06 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 2.48–2.85 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 2.52–2.86 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.80 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.65 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 are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third 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 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 1.38–1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pr3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Pr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Pr3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pr3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, three Pr3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to three Sr2+ and one B3+ atom to form distorted corner-sharing OSr3B tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pr3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Pr3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pr3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pr3+, and one B3+ atom.