DOE OSTI2020
CaV2S5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.93–3.19 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.18 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.13–2.41 Å. In the second V4+ site, V4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.14–2.40 Å. In the third V4+ site, V4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.13–2.41 Å. In the fourth V4+ site, V4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.13–2.41 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two V4+ atoms to form distorted corner-sharing SCa2V2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two V4+ atoms to form distorted corner-sharing SCa2V2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one V4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one V4+ atom. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one V4+ atom. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one V4+ atom.