Materials Data on LiMo6(Se3S)2 by Materials Project
LiMo6(Se3S)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.24 Å. There are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. The Mo–S bond length is 2.47 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. The Mo–S bond length is 2.47 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.63 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Mo–S bond lengths. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. There are one shorter (2.45 Å) and one longer (2.58 Å) Mo–S bond lengths. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.68 Å. The Mo–S bond length is 2.45 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.63 Å. The Mo–S bond length is 2.57 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.