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Title: Materials Data on Li2FeBAsO7 by Materials Project

Abstract

Li2FeBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one B atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Fe, and one B atom. In the third O site, O is bonded in a distorted tetrahedral geometry to two equivalent Li,more » one Fe, and one B atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one As atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Fe, and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.« less

Publication Date:
Other Number(s):
mp-1177952
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; Li2FeBAsO7; As-B-Fe-Li-O
OSTI Identifier:
1728770
DOI:
https://doi.org/10.17188/1728770

Citation Formats

The Materials Project. Materials Data on Li2FeBAsO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728770.
The Materials Project. Materials Data on Li2FeBAsO7 by Materials Project. United States. doi:https://doi.org/10.17188/1728770
The Materials Project. 2020. "Materials Data on Li2FeBAsO7 by Materials Project". United States. doi:https://doi.org/10.17188/1728770. https://www.osti.gov/servlets/purl/1728770. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1728770,
title = {Materials Data on Li2FeBAsO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one B atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Fe, and one B atom. In the third O site, O is bonded in a distorted tetrahedral geometry to two equivalent Li, one Fe, and one B atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one As atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Fe, and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.},
doi = {10.17188/1728770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}