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

Title: Materials Data on Li2VFe(P2O7)2 by Materials Project

Abstract

Li2VFe(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–1.88 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P5+ and four O2- atoms. The Li–P bond length is 1.98 Å. There are a spread of Li–O bond distances ranging from 1.54–2.75 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.90 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P5+ and four O2- atoms. The Li–P bond length is 1.98 Å. There are a spread of Li–O bond distances ranging from 1.53–2.73 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.52–2.22 Å. In the second V3+ site, V3+ is bonded in a distorted rectangular see-saw-like geometry tomore » four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.90 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.51–2.20 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.67–1.87 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.66–2.49 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.65–2.50 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.47 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.46 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.14 Å. In the sixth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.12 Å. In the seventh P5+ site, P5+ is bonded in a 4-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.39–1.69 Å. In the eighth P5+ site, P5+ is bonded in a 4-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.69 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two O2- atoms. There is one shorter (1.80 Å) and one longer (2.15 Å) O–O bond length. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.90 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one O2- atom. The O–O bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one O2- atom. The O–O bond length is 2.13 Å. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe3+, one P5+, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one P5+, and two O2- atoms. The O–O bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+, one P5+, and one O2- atom. The O–O bond length is 1.61 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.61 Å. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two P5+, and one O2- atom. The O–O bond length is 1.92 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V3+, and two O2- atoms. The O–O bond length is 1.81 Å. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to one V3+, one P5+, and one O2- atom. The O–O bond length is 1.91 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two O2- atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two O2- atoms. The O–O bond length is 1.93 Å. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, one P5+, and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one V3+, one P5+, and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V3+, one P5+, and two O2- atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two P5+, and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1177780
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; Li2VFe(P2O7)2; Fe-Li-O-P-V
OSTI Identifier:
1694775
DOI:
https://doi.org/10.17188/1694775

Citation Formats

The Materials Project. Materials Data on Li2VFe(P2O7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1694775.
Copy to clipboard
The Materials Project. Materials Data on Li2VFe(P2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1694775
Copy to clipboard
The Materials Project. 2019. "Materials Data on Li2VFe(P2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1694775. https://www.osti.gov/servlets/purl/1694775. Pub date:Fri Jan 11 00:00:00 EST 2019
Copy to clipboard
@article{osti_1694775,
title = {Materials Data on Li2VFe(P2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VFe(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–1.88 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P5+ and four O2- atoms. The Li–P bond length is 1.98 Å. There are a spread of Li–O bond distances ranging from 1.54–2.75 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.90 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P5+ and four O2- atoms. The Li–P bond length is 1.98 Å. There are a spread of Li–O bond distances ranging from 1.53–2.73 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.52–2.22 Å. In the second V3+ site, V3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.90 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.51–2.20 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.67–1.87 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.66–2.49 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.65–2.50 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.47 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.46 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.14 Å. In the sixth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.12 Å. In the seventh P5+ site, P5+ is bonded in a 4-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.39–1.69 Å. In the eighth P5+ site, P5+ is bonded in a 4-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.69 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two O2- atoms. There is one shorter (1.80 Å) and one longer (2.15 Å) O–O bond length. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.90 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one O2- atom. The O–O bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one O2- atom. The O–O bond length is 2.13 Å. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe3+, one P5+, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one P5+, and two O2- atoms. The O–O bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+, one P5+, and one O2- atom. The O–O bond length is 1.61 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.61 Å. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two P5+, and one O2- atom. The O–O bond length is 1.92 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V3+, and two O2- atoms. The O–O bond length is 1.81 Å. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to one V3+, one P5+, and one O2- atom. The O–O bond length is 1.91 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two O2- atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two O2- atoms. The O–O bond length is 1.93 Å. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, one P5+, and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one V3+, one P5+, and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V3+, one P5+, and two O2- atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two P5+, and one O2- atom.},
doi = {10.17188/1694775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 00:00:00 EST 2019},
month = {Fri Jan 11 00:00:00 EST 2019}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1694775
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: