Materials Data on Er3CrB7 by Materials Project

Abstract

Er3CrB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Er–B bond distances ranging from 2.60–2.67 Å. In the second Er3+ site, Er3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Er–B bond distances ranging from 2.60–2.70 Å. Cr6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Cr–B bond distances ranging from 2.27–2.29 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent Er3+, two equivalent Cr6+, and two equivalent B+2.14- atoms. Both B–B bond lengths are 1.74 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Cr6+, and three B+2.14- atoms. There is one shorter (1.80 Å) and one longer (1.90 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Cr6+, and three B+2.14- atoms. There is one shorter (1.84 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 9-coordinate geometry to six Er3+ and three B+2.14- atoms. Both B–B bond lengths are 1.95 Å.