Title: Materials Data on Fe46(BC3)3 by Materials Project

Abstract

Fe46(BC3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.53 Å. Both Fe–C bond lengths are 2.12 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.52 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.10 Å. In the fifth Fe site, Fe is bonded in a distortedmore » bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the sixth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two B atoms. The Fe–Fe bond length is 2.50 Å. Both Fe–B bond lengths are 2.11 Å. In the seventh Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the eighth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.56 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the ninth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the tenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the eleventh Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the twelfth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.57 Å. Both Fe–C bond lengths are 2.10 Å. In the thirteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the fourteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.53 Å. Both Fe–C bond lengths are 2.12 Å. In the fifteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the sixteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.54 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the seventeenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.53 Å. The Fe–B bond length is 2.11 Å. The Fe–C bond length is 2.10 Å. In the eighteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the nineteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the twentieth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. Both Fe–C bond lengths are 2.12 Å. In the twenty-first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the twenty-second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-fifth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, two B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the twenty-sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the twenty-seventh Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.43 Å. There are two shorter (2.06 Å) and one longer (2.07 Å) Fe–C bond lengths. In the twenty-eighth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. In the twenty-ninth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.44 Å. The Fe–B bond length is 2.10 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Fe–C bond lengths. In the thirtieth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. All Fe–C bond lengths are 2.05 Å. In the thirty-first Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.10 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the thirty-second Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.11 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-third Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the thirty-fourth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. In the thirty-fifth Fe site, Fe is bonded in a 3-coordinate geometry to one Fe, two B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the thirty-sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-seventh Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.05 Å. In the thirty-eighth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.44 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-ninth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.11 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Fe–C bond lengths. In the fortieth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.43 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the forty-first Fe site, Fe is bonded in a 12-coordinate geometry to twelve Fe atoms. In the forty-second Fe site, Fe is bonded in a 12-coordinate geometry to twelve Fe atoms. In the forty-third Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-fourth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-fifth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-sixth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. There are nine inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the third C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the fifth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the sixth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the seventh C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the eighth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the ninth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms.« less

Authors:

The Materials Project

Publication Date:

2020-04-29

Other Number(s):

mp-1226402

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; Fe46(BC3)3; B-C-Fe

OSTI Identifier:

1741828

DOI:

https://doi.org/10.17188/1741828