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 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Y–B bond distances ranging from 2.66–2.76 Å. In the second Y3+ site, Y3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are four shorter (2.65 Å) and six longer (2.70 Å) Y–B bond lengths. Re6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Re–B bond distances ranging from 2.33–2.36 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 2-coordinate geometry to four equivalent Y3+, two equivalent Re6+, and two equivalent B+2.14- atoms. Both B–B bond lengths are 1.76 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.83 Å) and one longer (1.91 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B+2.14- atoms. Both B–B bond lengths are 1.86 Å. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Y3+ and three B+2.14- atoms. Both B–B bond lengths are 2.02 Å.