DOI: 10.17188/1724016
title: Materials Data on Nb5V3S20 by Materials Project

description: Nb5V3S20 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Nb5V3S20 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.64 Å. In the fourth Nb5+ site, Nb5+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with four VS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.33–2.69 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with two equivalent VS6 octahedra. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the second V5+ site, V5+ is bonded to six S2- atoms to form VS6 octahedra that share an edgeedge with one NbS6 octahedra and edges with three VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.52 Å. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.05 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Nb5+ and one S2- atom. The S–S bond length is 2.05 Å. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two V5+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V5+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Nb5+ and one S2- atom. In the tenth S2- site, S2- is bonded to three Nb5+ and one V5+ atom to form a mixture of distorted corner and edge-sharing SNb3V trigonal pyramids. In the eleventh S2- site, S2- is bonded to three Nb5+ and one V5+ atom to form distorted SNb3V trigonal pyramids that share corners with two equivalent SNb4 trigonal pyramids and edges with two equivalent SNb3V trigonal pyramids. In the twelfth S2- site, S2- is bonded to four Nb5+ atoms to form a mixture of distorted corner and edge-sharing SNb4 trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Nb5+ and one V5+ atom. In the fourteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two equivalent V5+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V5+ atoms.