Materials Data on V(MoS2)2 by Materials Project

Abstract

VMo2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four S2- atoms to form VS4 trigonal pyramids that share a cornercorner with one MoS5 square pyramid, corners with three MoS5 trigonal bipyramids, an edgeedge with one VS5 square pyramid, and an edgeedge with one MoS5 square pyramid. There are a spread of V–S bond distances ranging from 2.22–2.38 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.34–2.75 Å. In the third V4+ site, V4+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.26–2.48 Å. In the fourth V4+ site, V4+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.33–2.42 Å. In the fifth V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one MoS5 square pyramid, a cornercorner with one MoS5 trigonal bipyramid, and an edgeedge with one MoS5 square pyramid. There are a spread of V–S bond distances ranging from 2.17–2.58 Å. In the sixth V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share corners with two MoS5 trigonal bipyramids, an edgeedge with one MoS5 square pyramid, and a faceface with one MoS5 trigonal bipyramid. There are a spread of V–S bond distances ranging from 2.22–2.59 Å. In the seventh V4+ site, V4+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.23–3.00 Å. In the eighth V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share corners with two MoS5 square pyramids, an edgeedge with one VS4 trigonal pyramid, and a faceface with one MoS5 trigonal bipyramid. There are a spread of V–S bond distances ranging from 2.37–2.54 Å. There are sixteen inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.56 Å. In the second Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.40–2.76 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS5 square pyramid, a cornercorner with one VS4 trigonal pyramid, and edges with two MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the fourth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share corners with two MoS5 square pyramids, a cornercorner with one MoS5 trigonal bipyramid, and a faceface with one VS6 pentagonal pyramid. There are a spread of Mo–S bond distances ranging from 2.39–2.63 Å. In the fifth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one MoS5 square pyramid, an edgeedge with one VS5 trigonal bipyramid, edges with two MoS5 trigonal bipyramids, and an edgeedge with one VS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.37–2.82 Å. In the sixth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, corners with three MoS5 trigonal bipyramids, and a cornercorner with one VS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.15–2.62 Å. In the seventh Mo2+ site, Mo2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.37–2.86 Å. In the eighth Mo2+ site, Mo2+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.37–2.74 Å. In the ninth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one MoS5 trigonal bipyramid, and an edgeedge with one MoS5 trigonal bipyramid. There are a spread of Mo–S bond distances ranging from 2.19–2.66 Å. In the tenth Mo2+ site, Mo2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.27–2.40 Å. In the eleventh Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 trigonal bipyramids that share a cornercorner with one MoS5 square pyramid, a cornercorner with one VS4 trigonal pyramid, an edgeedge with one MoS5 trigonal bipyramid, and a faceface with one VS5 square pyramid. There are a spread of Mo–S bond distances ranging from 2.28–2.52 Å. In the twelfth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one MoS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one VS4 trigonal pyramid, and an edgeedge with one MoS5 square pyramid. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. In the thirteenth Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.30–2.51 Å. In the fourteenth Mo2+ site, Mo2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.28–2.44 Å. In the fifteenth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.31–3.03 Å. In the sixteenth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one VS5 square pyramid, a cornercorner with one MoS5 square pyramid, corners with two MoS5 trigonal bipyramids, an edgeedge with one VS6 pentagonal pyramid, and an edgeedge with one MoS5 trigonal bipyramid. There are a spread of Mo–S bond distances ranging from 2.39–2.76 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one V4+ and two Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two V4+ and two Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two V4+ and one Mo2+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one V4+ and two Mo2+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two V4+ and one Mo2+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one V4+ and three Mo2+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one V4+ and two Mo2+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two V4+ and two Mo2+ atoms. In the fourteenth S2- site, S2- is bonded in a linear geometry to one V4+ and one Mo2+ atom. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to one V4+ and three Mo2+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to one V4+ and two Mo2+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+, two Mo2+, and one S2- atom. The S–S bond length is 2.21 Å. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to one V4+ and two Mo2+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the twenty-second S2- site, S2- is bonded in a bent 150 degrees geometry to one V4+ and one Mo2+ atom. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to one V4+ and two Mo2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 2-coordinate geometry to one V4+, one Mo2+, and one S2- atom. In the twenty-eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to one V4+ and two Mo2+ atoms. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms. In the thirty-first S2- site, S2- is bonded in a 2-coordinate geometry to two V4+ and one Mo2+ atom. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to two V4+ and one Mo2+ atom.