Materials Data on Cr6BC3 by Materials Project
Cr6BC3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to one B3- and four C4- atoms. The Cr–B bond length is 2.37 Å. There are two shorter (1.98 Å) and two longer (2.16 Å) Cr–C bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to two equivalent B3- and three C4- atoms. Both Cr–B bond lengths are 2.20 Å. There are two shorter (1.99 Å) and one longer (2.41 Å) Cr–C bond lengths. In the third Cr+2.50+ site, Cr+2.50+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) Cr–C bond length. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded to two equivalent B3- and two equivalent C4- atoms to form distorted corner-sharing CrB2C2 tetrahedra. Both Cr–B bond lengths are 2.06 Å. Both Cr–C bond lengths are 1.94 Å. B3- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.50+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. In the second C4- site, C4- is bonded in a 2-coordinate geometry to eight Cr+2.50+ atoms.