Materials Data on Er2ReB6 by Materials Project

Abstract

Er2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.73–2.82 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.58–2.61 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.35–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.84–1.95 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Er3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.82 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.84 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms.