Materials Data on Hf8Mo5S by Materials Project
Hf8Mo5S crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to five Mo and one S atom. There are a spread of Hf–Mo bond distances ranging from 2.93–3.10 Å. The Hf–S bond length is 2.57 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to five Mo and one S atom. There are a spread of Hf–Mo bond distances ranging from 2.93–3.10 Å. The Hf–S bond length is 2.57 Å. In the third Hf site, Hf is bonded in a 1-coordinate geometry to six Mo and one S atom. There are a spread of Hf–Mo bond distances ranging from 2.94–3.40 Å. The Hf–S bond length is 2.73 Å. In the fourth Hf site, Hf is bonded in a 1-coordinate geometry to five Mo and one S atom. There are a spread of Hf–Mo bond distances ranging from 2.85–3.15 Å. The Hf–S bond length is 2.65 Å. In the fifth Hf site, Hf is bonded in a 1-coordinate geometry to five Mo and one S atom. There are a spread of Hf–Mo bond distances ranging from 2.84–3.15 Å. The Hf–S bond length is 2.65 Å. In the sixth Hf site, Hf is bonded in a 1-coordinate geometry to six Mo and one S atom. There are a spread of Hf–Mo bond distances ranging from 2.83–3.15 Å. The Hf–S bond length is 2.67 Å. In the seventh Hf site, Hf is bonded in a 5-coordinate geometry to four Mo and one S atom. There are a spread of Hf–Mo bond distances ranging from 2.77–3.09 Å. The Hf–S bond length is 2.87 Å. In the eighth Hf site, Hf is bonded in a linear geometry to two Mo atoms. There are one shorter (2.78 Å) and one longer (2.83 Å) Hf–Mo bond lengths. In the ninth Hf site, Hf is bonded in a linear geometry to two Mo atoms. There are one shorter (2.78 Å) and one longer (2.83 Å) Hf–Mo bond lengths. In the tenth Hf site, Hf is bonded in a 1-coordinate geometry to two Mo and one S atom. Both Hf–Mo bond lengths are 3.07 Å. The Hf–S bond length is 2.67 Å. There are nine inequivalent Mo sites. In the first Mo site, Mo is bonded to six Hf and six Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.66–2.72 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to seven Hf and five Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.80–2.94 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to seven Hf and five Mo atoms. There are one shorter (2.80 Å) and one longer (2.92 Å) Mo–Mo bond lengths. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to six Hf and six Mo atoms. Both Mo–Mo bond lengths are 2.71 Å. In the fifth Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are one shorter (2.82 Å) and one longer (2.98 Å) Mo–Mo bond lengths. In the sixth Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. The Mo–Mo bond length is 2.82 Å. In the seventh Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. In the eighth Mo site, Mo is bonded in a 12-coordinate geometry to nine Hf and three Mo atoms. The Mo–Mo bond length is 3.15 Å. In the ninth Mo site, Mo is bonded in a 12-coordinate geometry to nine Hf and three Mo atoms. There are two inequivalent S sites. In the first S site, S is bonded in a 7-coordinate geometry to seven Hf atoms. In the second S site, S is bonded in a 7-coordinate geometry to seven Hf atoms.