U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Fe2P2(CO7)2 by Materials Project
Abstract
Li3Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Li–O bond distances ranging from 1.97–2.42 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 and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.19 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1177673
- 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; Li3Fe2P2(CO7)2; C-Fe-Li-O-P
- OSTI Identifier:
- 1706938
- DOI:
- https://doi.org/10.17188/1706938
Citation Formats
The Materials Project. Materials Data on Li3Fe2P2(CO7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1706938.
The Materials Project. Materials Data on Li3Fe2P2(CO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1706938
The Materials Project. 2020.
"Materials Data on Li3Fe2P2(CO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1706938. https://www.osti.gov/servlets/purl/1706938. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1706938,
title = {Materials Data on Li3Fe2P2(CO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Li–O bond distances ranging from 1.97–2.42 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 and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.19 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.26 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 1.27–1.31 Å. In the second 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 1.25–1.32 Å. 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 four FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–48°. 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 2-coordinate geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Fe and one C atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the ninth O site, O is bonded in a distorted trigonal pyramidal geometry to two Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom.},
doi = {10.17188/1706938},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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