Materials Data on La3BeVS7 by Materials Project

Abstract

BeLa3VS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Be–S bond distances ranging from 2.10–2.13 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.80–3.45 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.79–3.45 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.80–3.45 Å. V3+ is bonded to six S2- atoms to form face-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.44–2.47 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent V3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent V3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent V3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three La3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three La3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three La3+ atoms. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to one Be2+ and three La3+ atoms.