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Title: Materials Data on Fe2B7 by Materials Project

Abstract

Fe2B7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve B atoms to form a mixture of distorted edge and face-sharing FeB12 cuboctahedra. There are a spread of Fe–B bond distances ranging from 2.00–2.28 Å. In the second Fe site, Fe is bonded to twelve B atoms to form a mixture of distorted edge and face-sharing FeB12 cuboctahedra. There are a spread of Fe–B bond distances ranging from 1.97–2.28 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Fe and ten B atoms. Both Fe–Fe bond lengths are 2.60 Å. There are a spread of Fe–B bond distances ranging from 2.06–2.28 Å. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Fe and twelve B atoms. There are a spread of Fe–B bond distances ranging from 1.95–2.68 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Fe and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.89 Å. In the secondmore » B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms. There are a spread of B–B bond distances ranging from 1.71–2.03 Å. In the third B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. There is one shorter (1.63 Å) and one longer (1.84 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. There is two shorter (1.82 Å) and one longer (1.86 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms. There is one shorter (1.80 Å) and two longer (1.84 Å) B–B bond length. In the sixth B site, B is bonded in a 8-coordinate geometry to four Fe and four B atoms. There are a spread of B–B bond distances ranging from 1.68–1.96 Å. In the seventh B site, B is bonded in a 8-coordinate geometry to four Fe and four B atoms. Both B–B bond lengths are 1.78 Å. In the eighth B site, B is bonded in a distorted q6 geometry to five Fe and four B atoms. There is one shorter (1.72 Å) and one longer (1.88 Å) B–B bond length. In the ninth B site, B is bonded in a 8-coordinate geometry to two Fe and six B atoms. There is one shorter (1.86 Å) and two longer (1.87 Å) B–B bond length. In the tenth B site, B is bonded in a 8-coordinate geometry to four equivalent Fe and four B atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the eleventh B site, B is bonded in a 7-coordinate geometry to two equivalent Fe and five B atoms. The B–B bond length is 1.74 Å. In the twelfth B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. In the thirteenth B site, B is bonded in a 9-coordinate geometry to five Fe and four B atoms. In the fourteenth B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms.« less

Publication Date:
Other Number(s):
mp-1194531
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe2B7; B-Fe
OSTI Identifier:
1752834
DOI:
https://doi.org/10.17188/1752834

Citation Formats

The Materials Project. Materials Data on Fe2B7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752834.
The Materials Project. Materials Data on Fe2B7 by Materials Project. United States. doi:https://doi.org/10.17188/1752834
The Materials Project. 2020. "Materials Data on Fe2B7 by Materials Project". United States. doi:https://doi.org/10.17188/1752834. https://www.osti.gov/servlets/purl/1752834. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1752834,
title = {Materials Data on Fe2B7 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2B7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve B atoms to form a mixture of distorted edge and face-sharing FeB12 cuboctahedra. There are a spread of Fe–B bond distances ranging from 2.00–2.28 Å. In the second Fe site, Fe is bonded to twelve B atoms to form a mixture of distorted edge and face-sharing FeB12 cuboctahedra. There are a spread of Fe–B bond distances ranging from 1.97–2.28 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Fe and ten B atoms. Both Fe–Fe bond lengths are 2.60 Å. There are a spread of Fe–B bond distances ranging from 2.06–2.28 Å. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Fe and twelve B atoms. There are a spread of Fe–B bond distances ranging from 1.95–2.68 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Fe and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.89 Å. In the second B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms. There are a spread of B–B bond distances ranging from 1.71–2.03 Å. In the third B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. There is one shorter (1.63 Å) and one longer (1.84 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. There is two shorter (1.82 Å) and one longer (1.86 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms. There is one shorter (1.80 Å) and two longer (1.84 Å) B–B bond length. In the sixth B site, B is bonded in a 8-coordinate geometry to four Fe and four B atoms. There are a spread of B–B bond distances ranging from 1.68–1.96 Å. In the seventh B site, B is bonded in a 8-coordinate geometry to four Fe and four B atoms. Both B–B bond lengths are 1.78 Å. In the eighth B site, B is bonded in a distorted q6 geometry to five Fe and four B atoms. There is one shorter (1.72 Å) and one longer (1.88 Å) B–B bond length. In the ninth B site, B is bonded in a 8-coordinate geometry to two Fe and six B atoms. There is one shorter (1.86 Å) and two longer (1.87 Å) B–B bond length. In the tenth B site, B is bonded in a 8-coordinate geometry to four equivalent Fe and four B atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the eleventh B site, B is bonded in a 7-coordinate geometry to two equivalent Fe and five B atoms. The B–B bond length is 1.74 Å. In the twelfth B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. In the thirteenth B site, B is bonded in a 9-coordinate geometry to five Fe and four B atoms. In the fourteenth B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms.},
doi = {10.17188/1752834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}