Materials Data on Er3B5O12 by Materials Project

Abstract

Er3B5O12 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first 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 2.18–2.64 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 2.23–2.48 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.59 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one B3+ atom.