Materials Data on Eu5B3ClO9 by Materials Project

Abstract

Eu5B3O9Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.54–2.89 Å. Both Eu–Cl bond lengths are 3.13 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.41–3.01 Å. There are one shorter (2.89 Å) and one longer (3.22 Å) Eu–Cl bond lengths. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.84 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.59–2.87 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 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 (1.38 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Eu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+, one B3+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+, one B3+, and two equivalent Cl1- atoms. There are one shorter (3.25 Å) and one longer (3.28 Å) O–Cl bond lengths. Cl1- is bonded in a 2-coordinate geometry to six Eu2+ and six O2- atoms.