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Title: Materials Data on Fe(BO2)2 by Materials Project

Abstract

Fe(BO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve equivalent BO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.31 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six equivalent FeO6 octahedra, corners with two equivalent BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–65°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and two equivalent B3+ atoms.

Publication Date:
Other Number(s):
mp-1104448
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; Fe(BO2)2; B-Fe-O
OSTI Identifier:
1729084
DOI:
https://doi.org/10.17188/1729084

Citation Formats

The Materials Project. Materials Data on Fe(BO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729084.
The Materials Project. Materials Data on Fe(BO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729084
The Materials Project. 2020. "Materials Data on Fe(BO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729084. https://www.osti.gov/servlets/purl/1729084. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1729084,
title = {Materials Data on Fe(BO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe(BO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve equivalent BO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.31 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six equivalent FeO6 octahedra, corners with two equivalent BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–65°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and two equivalent B3+ atoms.},
doi = {10.17188/1729084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}