Materials Data on Tb3B7W by Materials Project

Abstract

Tb3WB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.67–2.75 Å. In the second Tb3+ site, Tb3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.66–2.73 Å. W6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of W–B bond distances ranging from 2.33–2.39 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Tb3+ and three B+2.14- atoms. There is one shorter (1.85 Å) and two longer (1.99 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.91 Å) and one longer (1.96 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.81 Å) and one longer (1.87 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent Tb3+, two equivalent W6+, and two equivalent B+2.14- atoms.