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Title: Materials Data on LiFeAsCO7 by Materials Project

Abstract

LiFeCAsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent AsO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with four equivalent AsO4 tetrahedra, and a faceface with one LiO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.19 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distortedmore » bent 150 degrees geometry to one Li and one C atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one As atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one As atom. In the seventh 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-770902
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; LiFeAsCO7; As-C-Fe-Li-O
OSTI Identifier:
1300173
DOI:
https://doi.org/10.17188/1300173

Citation Formats

The Materials Project. Materials Data on LiFeAsCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300173.
The Materials Project. Materials Data on LiFeAsCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1300173
The Materials Project. 2020. "Materials Data on LiFeAsCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1300173. https://www.osti.gov/servlets/purl/1300173. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1300173,
title = {Materials Data on LiFeAsCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeCAsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent AsO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with four equivalent AsO4 tetrahedra, and a faceface with one LiO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.19 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one C atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one As atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.},
doi = {10.17188/1300173},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}