Materials Data on ReW2C by Materials Project

Abstract

W2ReC is H-Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one W2ReC sheet oriented in the (0, 0, 1) direction. there are four inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to three equivalent Re and three equivalent C atoms. All W–Re bond lengths are 2.80 Å. All W–C bond lengths are 2.12 Å. In the second W site, W is bonded in a 3-coordinate geometry to three equivalent C atoms. All W–C bond lengths are 2.14 Å. In the third W site, W is bonded to six Re atoms to form distorted WRe6 cuboctahedra that share corners with three equivalent CRe3W3 octahedra, edges with six equivalent WRe6 cuboctahedra, and edges with three equivalent CRe3W3 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.78 Å) and three longer (2.85 Å) W–Re bond lengths. In the fourth W site, W is bonded in a 3-coordinate geometry to three equivalent C atoms. All W–C bond lengths are 2.11 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 3-coordinate geometry to three equivalent W and three equivalent C atoms. All Re–C bond lengths are 2.10 Å. In the second Re site, Re is bonded to six W atoms to form distorted ReW6 cuboctahedra that share corners with three equivalent CW6 octahedra, edges with six equivalent ReW6 cuboctahedra, and edges with three equivalent CW6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two inequivalent C sites. In the first C site, C is bonded to six W atoms to form CW6 octahedra that share corners with three equivalent ReW6 cuboctahedra, edges with three equivalent ReW6 cuboctahedra, and edges with six equivalent CW6 octahedra. In the second C site, C is bonded to three equivalent W and three equivalent Re atoms to form CRe3W3 octahedra that share corners with three equivalent WRe6 cuboctahedra, edges with three equivalent WRe6 cuboctahedra, and edges with six equivalent CRe3W3 octahedra.