DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiFePCO7 by Materials Project

Abstract

LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.51 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.21 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.51 Å. There are two inequivalent C sites. In the first C site, 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. In the second C site, C is bonded in a trigonal planarmore » geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Li, one Fe, and one C atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1176692
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; LiFePCO7; C-Fe-Li-O-P
OSTI Identifier:
1758351
DOI:
https://doi.org/10.17188/1758351

Citation Formats

The Materials Project. Materials Data on LiFePCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758351.
The Materials Project. Materials Data on LiFePCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1758351
The Materials Project. 2020. "Materials Data on LiFePCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1758351. https://www.osti.gov/servlets/purl/1758351. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758351,
title = {Materials Data on LiFePCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.51 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.21 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.51 Å. There are two inequivalent C sites. In the first C site, 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. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Li, one Fe, and one C atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom.},
doi = {10.17188/1758351},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}