Materials Data on V2FeS4 by Materials Project

Abstract

FeV2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with ten VS6 octahedra, edges with two FeS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–S bond distances ranging from 2.35–2.43 Å. In the second V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six FeS6 octahedra, edges with six VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–S bond distances ranging from 2.29–2.51 Å. In the third V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four FeS6 octahedra, an edgeedge with one FeS6 octahedra, edges with five VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–S bond distances ranging from 2.28–2.49 Å. In the fourth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four FeS6 octahedra, an edgeedge with one FeS6 octahedra, edges with five VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of V–S bond distances ranging from 2.26–2.55 Å. In the fifth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four FeS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of V–S bond distances ranging from 2.26–2.53 Å. In the sixth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four FeS6 octahedra, an edgeedge with one FeS6 octahedra, edges with five VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of V–S bond distances ranging from 2.28–2.53 Å. In the seventh V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four FeS6 octahedra, an edgeedge with one FeS6 octahedra, edges with five VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. In the eighth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six FeS6 octahedra, edges with six VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–S bond distances ranging from 2.29–2.51 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with ten VS6 octahedra, an edgeedge with one VS6 octahedra, an edgeedge with one FeS6 octahedra, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Fe–S bond distances ranging from 2.27–2.40 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve VS6 octahedra, edges with two FeS6 octahedra, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–S bond distances ranging from 2.28–2.35 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with ten VS6 octahedra, an edgeedge with one VS6 octahedra, an edgeedge with one FeS6 octahedra, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–S bond distances ranging from 2.28–2.41 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four FeS6 octahedra, edges with six VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–S bond distances ranging from 2.24–2.49 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three V+2.50+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.50+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three V+2.50+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.50+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two V+2.50+ and two Fe3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three V+2.50+ and two Fe3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three V+2.50+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.50+ and one Fe3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.50+ and one Fe3+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three V+2.50+ and two Fe3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three V+2.50+ and two Fe3+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.50+ and one Fe3+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.50+ and one Fe3+ atom. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three V+2.50+ and two Fe3+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.50+ and one Fe3+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.50+ and one Fe3+ atom.