Materials Data on Sr3V5S11 by Materials Project

Abstract

Sr3V5S11 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.70 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.69 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.67 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.62 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.60 Å. There are ten inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of V–S bond distances ranging from 2.38–2.48 Å. In the second V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of V–S bond distances ranging from 2.37–2.48 Å. In the third V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form face-sharing VS6 octahedra. There are four shorter (2.42 Å) and two longer (2.44 Å) V–S bond lengths. In the fourth V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–S bond distances ranging from 2.28–2.49 Å. In the fifth V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–S bond distances ranging from 2.28–2.49 Å. In the sixth V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–S bond distances ranging from 2.35–2.43 Å. In the seventh V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of V–S bond distances ranging from 2.29–2.52 Å. In the eighth V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of V–S bond distances ranging from 2.29–2.52 Å. In the ninth V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. In the tenth V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. There are twenty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three V+3.20+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three V+3.20+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four V+3.20+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four V+3.20+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and two V+3.20+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and two V+3.20+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two V+3.20+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two V+3.20+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and three V+3.20+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three V+3.20+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four V+3.20+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four V+3.20+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sr2+ and three V+3.20+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sr2+ and three V+3.20+ atoms. In the fifteenth S2- site, S2- is bonded to six Sr2+ atoms to form distorted edge-sharing SSr6 octahedra. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and three V+3.20+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and three V+3.20+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and four V+3.20+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and four V+3.20+ atoms. In the twentieth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two V+3.20+ atoms. In the twenty-first S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two V+3.20+ atoms. In the twenty-second S2- site, S2- is bonded to six Sr2+ atoms to form distorted edge-sharing SSr6 octahedra.