Materials Data on Cr2(NiB2)3 by Materials Project

Abstract

Cr2(NiB2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.26–2.34 Å. In the second Cr3+ site, Cr3+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Cr–B bond distances ranging from 2.09–2.19 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.17 Å. In the second Ni2+ site, Ni2+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.19 Å. In the third Ni2+ site, Ni2+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Ni–B bond distances ranging from 2.14–2.18 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Cr3+ and three B2- atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Cr3+, two equivalent Ni2+, and three B2- atoms. Both B–B bond lengths are 1.74 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to one Cr3+, six Ni2+, and two equivalent B2- atoms. Both B–B bond lengths are 1.80 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to seven Ni2+ and two equivalent B2- atoms. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent Cr3+, five Ni2+, and two equivalent B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Cr3+, one Ni2+, and two equivalent B2- atoms.