Materials Data on Eu4BClO7 by Materials Project

Abstract

Eu4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Eu–O bond distances ranging from 2.30–2.43 Å. The Eu–Cl bond length is 3.20 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Eu–O bond distances ranging from 2.31–2.48 Å. The Eu–Cl bond length is 3.02 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Eu–O bond distances ranging from 2.34–2.80 Å. The Eu–Cl bond length is 3.22 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.29–2.43 Å. There are one shorter (2.98 Å) and one longer (3.22 Å) Eu–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Eu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Eu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the seventh O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Eu3+ atoms.