Materials Data on Y3ReB7 by Materials Project

Abstract

Y3ReB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine B+2.14- atoms. There are a spread of Y–B bond distances ranging from 2.57–2.91 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to fourteen B+2.14- atoms. There are a spread of Y–B bond distances ranging from 2.59–2.89 Å. Re6+ is bonded in a 5-coordinate geometry to five B+2.14- atoms. There are four shorter (2.29 Å) and one longer (2.35 Å) Re–B bond lengths. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 3-coordinate geometry to four Y3+ and four B+2.14- atoms. There are a spread of B–B bond distances ranging from 1.68–1.91 Å. In the second B+2.14- site, B+2.14- is bonded to four Y3+ and three B+2.14- atoms to form a mixture of distorted face, edge, and corner-sharing BY4B3 pentagonal bipyramids. The B–B bond length is 1.69 Å. In the third B+2.14- site, B+2.14- is bonded in a 3-coordinate geometry to six Y3+, one Re6+, and two equivalent B+2.14- atoms. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Y3+, two equivalent Re6+, and two B+2.14- atoms. The B–B bond length is 1.80 Å.