Materials Data on Eu5B3O9F by Materials Project

Eu5B3O9F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Eu–O bond distances ranging from 2.45–2.76 Å. The Eu–F bond length is 2.43 Å. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.47–3.07 Å. In the third Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Eu–O bond distances ranging from 2.51–2.83 Å. The Eu–F bond length is 2.47 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 one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are six 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 five Eu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Eu2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Eu2+ and one B3+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three Eu2+ atoms.