Materials Data on Bi(Mo3S4)2 by Materials Project
BiMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.58 Å. Bi3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.75 Å) and six longer (3.11 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.17+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one Bi3+ atom.
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