Materials Data on HfTaTiB4MoC4 by Materials Project

Abstract

HfTiTaMoB4C4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 12-coordinate geometry to six C4- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Hf–C bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 12-coordinate geometry to six C4- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Hf–C bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six C4- atoms. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Ti–C bond distances ranging from 2.48–2.50 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six C4- atoms. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–C bond lengths. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six C4- atoms. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–C bond lengths. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 12-coordinate geometry to six C4- atoms. There are a spread of Mo–C bond distances ranging from 2.48–2.50 Å. In the second Mo3+ site, Mo3+ is bonded in a 12-coordinate geometry to six C4- atoms. There are four shorter (2.49 Å) and two longer (2.50 Å) Mo–C bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three C4- atoms. There is two shorter (1.65 Å) and one longer (1.68 Å) B–C bond length. In the second B site, B is bonded in a trigonal planar geometry to three C4- atoms. There is one shorter (1.65 Å) and two longer (1.66 Å) B–C bond length. In the third B site, B is bonded in a trigonal planar geometry to three C4- atoms. There is one shorter (1.64 Å) and two longer (1.66 Å) B–C bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.64–1.67 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal planar geometry to two Hf4+, one Ti4+, one Ta5+, two Mo3+, and three B atoms. In the second C4- site, C4- is bonded in a trigonal planar geometry to one Hf4+, two Ti4+, one Ta5+, two Mo3+, and three B atoms. In the third C4- site, C4- is bonded in a trigonal planar geometry to one Hf4+, two Ti4+, two Ta5+, one Mo3+, and three B atoms. In the fourth C4- site, C4- is bonded in a distorted trigonal planar geometry to two Hf4+, one Ti4+, two Ta5+, one Mo3+, and three B atoms.