Materials Data on Tm2ReB6 by Materials Project

Abstract

Tm2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Tm–B bond distances ranging from 2.72–2.81 Å. In the second Tm3+ site, Tm3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing TmB12 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.59 Å) Tm–B bond lengths. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.34–2.39 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Tm3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.83–1.93 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Tm3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, 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 Tm3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.82 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, 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 Tm3+, two equivalent Re6+, and three B2- atoms.