Materials Data on Fe2CuS3 by Materials Project

Abstract

CuFe2S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six CuS6 octahedra, edges with three equivalent FeS6 octahedra, edges with three equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Fe–S bond distances ranging from 2.23–2.62 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six CuS6 octahedra, edges with three equivalent FeS6 octahedra, edges with three equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Fe–S bond distances ranging from 2.25–2.67 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.40 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.36 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.14–2.35 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.12–2.36 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.38 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.39 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with six FeS6 octahedra, edges with six CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Cu–S bond distances ranging from 2.34–2.79 Å. In the second Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent CuS6 octahedra, edges with six CuS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Cu–S bond distances ranging from 2.31–2.73 Å. In the third Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent CuS6 octahedra, edges with six CuS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Cu–S bond distances ranging from 2.31–2.74 Å. In the fourth Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with six CuS6 octahedra, edges with six FeS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Cu–S bond distances ranging from 2.24–2.75 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms.