Materials Data on Al2CrB2Mo by Materials Project

Abstract

MoCrAl2B2 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two MoCrAl2B2 sheets oriented in the (0, 1, 0) direction. Mo is bonded in a 10-coordinate geometry to four equivalent Al and six B atoms. All Mo–Al bond lengths are 2.69 Å. There are two shorter (2.32 Å) and four longer (2.34 Å) Mo–B bond lengths. Cr is bonded in a 6-coordinate geometry to six B atoms. There are two shorter (2.25 Å) and four longer (2.30 Å) Cr–B bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to one B atom. The Al–B bond length is 2.18 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four equivalent Mo and one B atom. The Al–B bond length is 2.37 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Mo, four equivalent Cr, one Al, and two equivalent B atoms. Both B–B bond lengths are 1.78 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Mo, two equivalent Cr, one Al, and two equivalent B atoms.