Materials Data on Co3(W5C2)2 by Materials Project

Abstract

Co3(W5C2)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 2-coordinate geometry to two equivalent W and two equivalent Co atoms. Both W–W bond lengths are 2.59 Å. Both W–Co bond lengths are 2.60 Å. In the second W site, W is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. The W–W bond length is 2.95 Å. Both W–C bond lengths are 2.12 Å. In the third W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share edges with six equivalent CCo2W4 octahedra and faces with two equivalent WW12 cuboctahedra. Co is bonded in a 3-coordinate geometry to two equivalent W and three C atoms. There is one shorter (1.86 Å) and two longer (2.07 Å) Co–C bond length. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three equivalent Co atoms. In the second C site, C is bonded to four equivalent W and two equivalent Co atoms to form CCo2W4 octahedra that share corners with six equivalent CCo2W4 octahedra and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–41°.