Materials Data on Cr3NiB6 by Materials Project

Abstract

Cr3NiB6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Cr–B bond distances ranging from 2.10–2.18 Å. In the second Cr+3.33+ site, Cr+3.33+ 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 2.26–2.38 Å. In the third Cr+3.33+ site, Cr+3.33+ 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 2.27–2.36 Å. Ni2+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms. The B–B bond length is 1.73 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+, one Ni2+, and two equivalent B2- atoms. Both B–B bond lengths are 1.77 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to three Cr+3.33+, four equivalent Ni2+, and two equivalent B2- atoms. Both B–B bond lengths are 1.76 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Cr+3.33+, two equivalent Ni2+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms.