Materials Data on Y2ReB6 by Materials Project

Abstract

Y2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Y–B bond distances ranging from 2.76–2.84 Å. In the second Y3+ site, Y3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing YB12 cuboctahedra. There are a spread of Y–B bond distances ranging from 2.61–2.63 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.37–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Y3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.85–1.96 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Y3+, two equivalent Re6+, and three B2- atoms. There is two shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, 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 Y3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.86 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms.