Title: Materials Data on Fe3(CuS5)2 by Materials Project

Abstract

Fe3(CuS5)2 is pyrite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.31 Å. In the second Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.31 Å. In the third Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.26–2.33 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms tomore » form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.30 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four CuS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Fe–S bond distances ranging from 2.26–2.34 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.31 Å. In the seventh Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.25–2.35 Å. In the eighth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.25–2.35 Å. In the ninth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four CuS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.26–2.33 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four FeS6 octahedra, corners with eight CuS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are two shorter (2.25 Å) and four longer (2.28 Å) Fe–S bond lengths. In the eleventh Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.26–2.33 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four FeS6 octahedra, corners with eight CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.32 Å. There are eight inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Cu–S bond distances ranging from 2.38–2.47 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Cu–S bond distances ranging from 2.39–2.48 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight FeS6 octahedra, and corners with four SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Cu–S bond distances ranging from 2.39–2.48 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four CuS6 octahedra, corners with eight FeS6 octahedra, and corners with four SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are four shorter (2.39 Å) and two longer (2.46 Å) Cu–S bond lengths. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Cu–S bond distances ranging from 2.37–2.47 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and corners with two SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Cu–S bond distances ranging from 2.36–2.47 Å. In the seventh Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four CuS6 octahedra, corners with eight FeS6 octahedra, and corners with three SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Cu–S bond distances ranging from 2.38–2.48 Å. In the eighth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight FeS6 octahedra, and corners with four SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are four shorter (2.39 Å) and two longer (2.46 Å) Cu–S bond lengths. There are forty inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.20 Å. In the second S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.15 Å. In the third S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.17 Å. In the fourth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.20 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.14 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to three Fe3+ and one S+1.20- atom. The S–S bond length is 2.20 Å. In the seventh S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with six SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.09 Å. In the eighth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.14 Å. In the ninth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.16 Å. In the tenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.11 Å. In the eleventh S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to three Fe3+ and one S+1.20- atom. The S–S bond length is 2.19 Å. In the twelfth S+1.20- site, S+1.20- is bonded to two Fe3+, one Cu+1.50+, and one S+1.20- atom to form distorted SFe2CuS tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–81°. The S–S bond length is 2.11 Å. In the thirteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to one Fe3+, two Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.10 Å. In the fourteenth S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with three SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. The S–S bond length is 2.07 Å. In the fifteenth S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with seven SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.08 Å. In the sixteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.16 Å. In the seventeenth S+1.20- site, S+1.20- is bonded to two Fe3+, one Cu+1.50+, and one S+1.20- atom to form distorted SFe2CuS tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–81°. The S–S bond length is 2.11 Å. In the eighteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.15 Å. In the nineteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to one Fe3+, two Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.12 Å. In the twentieth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to one Fe3+, two Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the twenty-first S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. In the twenty-second S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with three SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. In the twenty-third S+1.20- site, S+1.20- is bonded to two Fe3+, one Cu+1.50+, and one S+1.20- atom to form distorted SFe2CuS tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with two SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 72–82°. In the twenty-fourth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. In the tw« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-532329

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Fe3(CuS5)2; Cu-Fe-S

OSTI Identifier:

1263434

DOI:

https://doi.org/10.17188/1263434