Materials Data on Tb2ReB6 by Materials Project

Abstract

Tb2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Tb–B bond distances ranging from 2.76–2.83 Å. In the second Tb3+ site, Tb3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing TbB12 cuboctahedra. There are a spread of Tb–B bond distances ranging from 2.61–2.65 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Tb3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.85–2.02 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.80–1.85 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.82 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.87 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, 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 Tb3+, two equivalent Re6+, and three B2- atoms.