Materials Data on Fe23(BC)3 by Materials Project

doi:10.17188/1751677

Title: Materials Data on Fe23(BC)3 by Materials Project

Dataset
Other Related Research

Abstract

Fe23(BC)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. The Fe–Fe bond length is 2.51 Å. Both Fe–B 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 2.54 Å. The Fe–B bond length is 2.12 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 and two equivalent C atoms. The Fe–Fe bond length is 2.57 Å. Both Fe–C bond lengths are 2.11 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent B atoms. The Fe–Fe bond length is 2.40 Å. All Fe–B bond lengths are 2.09 Å. In the fifth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two equivalent C atoms. The Fe–Fe bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1224758

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; Fe23(BC)3; B-C-Fe

OSTI Identifier:: 1751677

DOI:: https://doi.org/10.17188/1751677

Citation Formats


                    The Materials Project. Materials Data on Fe23(BC)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751677.

Copy to clipboard


                    The Materials Project. Materials Data on Fe23(BC)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751677

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Fe23(BC)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751677.  https://www.osti.gov/servlets/purl/1751677. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1751677,

  title        = {Materials Data on Fe23(BC)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe23(BC)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. The Fe–Fe bond length is 2.51 Å. Both Fe–B 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 2.54 Å. The Fe–B bond length is 2.12 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 and two equivalent C atoms. The Fe–Fe bond length is 2.57 Å. Both Fe–C bond lengths are 2.11 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent B atoms. The Fe–Fe bond length is 2.40 Å. All Fe–B bond lengths are 2.09 Å. In the fifth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two equivalent C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.11 Å. Both Fe–C bond lengths are 2.05 Å. In the sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent C atoms. The Fe–Fe bond length is 2.43 Å. All Fe–C bond lengths are 2.06 Å. In the seventh Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, two equivalent 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 eighth Fe site, Fe is bonded in a distorted cuboctahedral geometry to twelve Fe atoms. In the ninth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the tenth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. B is bonded in a 8-coordinate geometry to eight Fe atoms. C is bonded in a 8-coordinate geometry to eight Fe atoms.},

  doi          = {10.17188/1751677},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1751677

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Mn23(BC)3 by Materials Project

Dataset The Materials Project

Mn23(BC)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn and three equivalent B atoms. The Mn–Mn bond length is 2.36 Å. All Mn–B bond lengths are 2.10 Å. In the second Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, one B, and two equivalent C atoms. The Mn–Mn bond length is 2.38 Å. The Mn–B bond length is 2.12 Å. Both Mn–C bond lengths are 2.06 Å. Inmore »« less
Materials Data on Mg(BC)2 by Materials Project

Dataset The Materials Project

MgB2C2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.43–2.50 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.26–2.51 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. Theremore »« less
Materials Data on Dy(BC)2 by Materials Project

Dataset The Materials Project

DyB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Dy–B bond lengths are 2.74 Å. All Dy–C bond lengths are 2.71 Å. B is bonded in a 2-coordinate geometry to four equivalent Dy and two equivalent C atoms. Both B–C bond lengths are 1.61 Å. C is bonded in a 2-coordinate geometry to four equivalent Dy, two equivalent B, and one C atom. The C–C bond length is 1.42 Å.
Materials Data on Ce(BC)2 by Materials Project

Dataset The Materials Project

CeB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent C2- atoms. All Ce–C bond lengths are 2.76 Å. B is bonded in a distorted trigonal planar geometry to three equivalent C2- atoms. There is one shorter (1.53 Å) and two longer (1.61 Å) B–C bond length. C2- is bonded in a 3-coordinate geometry to four equivalent Ce4+ and three equivalent B atoms.
Materials Data on Ho(BC)2 by Materials Project

Dataset The Materials Project

HoB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Ho–B bond lengths are 2.73 Å. All Ho–C bond lengths are 2.67 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Ho and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Ho and three equivalent B atoms.

Similar Records