Title: Materials Data on FeCu4Re14(Mo3S20)2 by Materials Project

Abstract

Re14FeCu4(Mo3S20)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three CuS4 tetrahedra and edges with six ReS6 octahedra. There are three shorter (2.35 Å) and three longer (2.59 Å) Mo–S bond lengths. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three CuS4 tetrahedra and edges with six ReS6 octahedra. There are three shorter (2.35 Å) and three longer (2.59 Å) Mo–S bond lengths. In the third Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent FeS4 tetrahedra, an edgeedge with one MoS6 octahedra, and edges with five ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.59 Å. In the fourth Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are amore » spread of Mo–S bond distances ranging from 2.35–2.60 Å. In the fifth Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, an edgeedge with one MoS6 octahedra, and edges with five ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. There are eight inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three CuS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. In the second Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. In the third Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three CuS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. In the fourth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. In the fifth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. In the sixth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent FeS4 tetrahedra, edges with three MoS6 octahedra, and edges with three ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.33–2.54 Å. In the seventh Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. In the eighth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, edges with three MoS6 octahedra, and edges with three ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six MoS6 octahedra and corners with six ReS6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are three shorter (2.26 Å) and one longer (2.28 Å) Fe–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are three shorter (2.26 Å) and one longer (2.28 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Cu–S bond distances ranging from 2.25–2.28 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are three shorter (2.26 Å) and one longer (2.28 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Cu–S bond distances ranging from 2.26–2.28 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fifth S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe2Mo tetrahedra. In the sixth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SCuRe3 tetrahedra. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. In the ninth S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. Both S–Re bond lengths are 2.34 Å. In the eleventh S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe3 tetrahedra and edges with three SCuRe2Mo tetrahedra. In the twelfth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SCuRe3 tetrahedra. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. The S–Mo bond length is 2.35 Å. Both S–Re bond lengths are 2.34 Å. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. The S–Mo bond length is 2.35 Å. The S–Re bond length is 2.34 Å. In the fifteenth S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the seventeenth S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe2Mo tetrahedra. The S–Mo bond length is 2.59 Å. The S–Re bond length is 2.53 Å. In the eighteenth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe2Mo tetrahedra. The S–Mo bond length is 2.59 Å. Both S–Re bond lengths are 2.53 Å. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. In the twenty-first S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra. Both S–Re bond lengths are 2.55 Å. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the twenty-third S2- site, S2- is bonded to two Mo+5.33+, one Re3+, and one Fe2+ atom to form distorted SFeReMo2 tetrahedra that share corners with three SFeReMo2 tetrahedra and edges with three SCuRe2Mo tetrahedra. In the twenty-fourth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SFeRe2Mo tetrahedra. In the twenty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo+5.33+ and one Re3+ atom. In the twenty-seventh S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Fe2+ atom to form distorted SFeRe2Mo tetrahedra that share corners with three SFeReMo2 tetrahedra and edges with three SCuRe2Mo tetrahedra. In the twenty-eighth S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SCuRe3 tetrahedra. In the twenty-ninth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Fe2+ atom to form distorted SFeRe2Mo tetrahedra that share corners with three SFeReMo2 tetrahedra and edges with three SCuRe3 tetrahedra. In the thirtieth S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-682554

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; FeCu4Re14(Mo3S20)2; Cu-Fe-Mo-Re-S

OSTI Identifier:

1283757

DOI:

https://doi.org/10.17188/1283757