DOE OSTI2020
Li7(Mo3Se4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.22 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.30 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.26 Å. In the fourth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 trigonal pyramids that share corners with twelve MoSe5 square pyramids and an edgeedge with one MoSe5 square pyramid. There are a spread of Li–Se bond distances ranging from 2.56–2.70 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.22 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.24 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.28 Å. There are twelve inequivalent Mo+2.08+ sites. In the first Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.81 Å. In the second Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.79 Å. In the third Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.79 Å. In the fourth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.81 Å. In the fifth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.80 Å. In the sixth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.79 Å. In the seventh Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, edges with five MoSe5 square pyramids, and an edgeedge with one LiSe4 trigonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.61–2.78 Å. In the eighth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.79 Å. In the ninth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.81 Å. In the tenth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.81 Å. In the eleventh Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.81 Å. In the twelfth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.78 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.08+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms.