Materials Data on LaYb(Mo3Se4)4 by Materials Project
YbLa(Mo3Se4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.89–3.17 Å. La3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.17 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.78 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.79 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.81 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.78 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Yb3+ and three Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms.