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 Li14Mn9(P2O7)8 by Materials Project

Abstract

Li14Mn9(P2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.30–2.60 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.32–2.59 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.32–2.05 Å. In the fourth Li site, Li is bonded in a 1-coordinate geometry to one P and four O atoms. The Li–P bond length is 2.40 Å. There are a spread of Li–O bond distances ranging from 1.84–2.40 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to one P and four O atoms. The Li–P bond length is 2.28 Å. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–Omore » bond distances ranging from 1.89–2.10 Å. In the seventh Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.33–2.04 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Mn–O bond distances ranging from 1.47–2.35 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.50 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.28–2.73 Å. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Mn–O bond distances ranging from 1.47–2.37 Å. In the fifth Mn site, Mn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.44–2.63 Å. There are eight inequivalent P sites. In the first P site, P is bonded in a distorted T-shaped geometry to one Li and three O atoms. There are a spread of P–O bond distances ranging from 1.40–1.49 Å. In the second P site, P is bonded in a 1-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.00–2.34 Å. In the third P site, P is bonded in a 1-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.01–2.35 Å. In the fourth P site, P is bonded in a 1-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.12–2.37 Å. In the fifth P site, P is bonded in a distorted T-shaped geometry to one Li and three O atoms. There is two shorter (1.40 Å) and one longer (1.50 Å) P–O bond length. In the sixth P site, P is bonded in a 2-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.29–2.17 Å. In the seventh P site, P is bonded in a 2-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.31–1.96 Å. In the eighth P site, P is bonded in a 1-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.15–2.38 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li and one Mn atom. In the second O site, O is bonded in a 1-coordinate geometry to one Mn and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Li and two P atoms. In the fourth O site, O is bonded in a water-like geometry to one Li and one P atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Li and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Li and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Mn and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Li, one Mn, and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Mn and one P atom. In the tenth O site, O is bonded in a water-like geometry to one Li and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Mn atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to one Li, two Mn, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Li and one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mn and one P atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Mn, and one P atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Mn, and one P atom. In the eighteenth O site, O is bonded in a single-bond geometry to one P atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two Li, one Mn, and one P atom. In the twentieth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two Mn and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Li and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Li, one Mn, and one P atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to three Li and one P atom. In the twenty-fifth O site, O is bonded in a distorted tetrahedral geometry to two Li, one Mn, and one P atom. In the twenty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Mn, and one P atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Li and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Mn, and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-705402
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; Li14Mn9(P2O7)8; Li-Mn-O-P
OSTI Identifier:
1285918
DOI:
https://doi.org/10.17188/1285918

Citation Formats

The Materials Project. Materials Data on Li14Mn9(P2O7)8 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1285918.
Copy to clipboard
The Materials Project. Materials Data on Li14Mn9(P2O7)8 by Materials Project. United States. doi:https://doi.org/10.17188/1285918
Copy to clipboard
The Materials Project. 2014. "Materials Data on Li14Mn9(P2O7)8 by Materials Project". United States. doi:https://doi.org/10.17188/1285918. https://www.osti.gov/servlets/purl/1285918. Pub date:Thu Jun 05 00:00:00 EDT 2014
Copy to clipboard
@article{osti_1285918,
title = {Materials Data on Li14Mn9(P2O7)8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li14Mn9(P2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.30–2.60 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.32–2.59 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.32–2.05 Å. In the fourth Li site, Li is bonded in a 1-coordinate geometry to one P and four O atoms. The Li–P bond length is 2.40 Å. There are a spread of Li–O bond distances ranging from 1.84–2.40 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to one P and four O atoms. The Li–P bond length is 2.28 Å. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.10 Å. In the seventh Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.33–2.04 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Mn–O bond distances ranging from 1.47–2.35 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.50 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.28–2.73 Å. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Mn–O bond distances ranging from 1.47–2.37 Å. In the fifth Mn site, Mn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.44–2.63 Å. There are eight inequivalent P sites. In the first P site, P is bonded in a distorted T-shaped geometry to one Li and three O atoms. There are a spread of P–O bond distances ranging from 1.40–1.49 Å. In the second P site, P is bonded in a 1-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.00–2.34 Å. In the third P site, P is bonded in a 1-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.01–2.35 Å. In the fourth P site, P is bonded in a 1-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.12–2.37 Å. In the fifth P site, P is bonded in a distorted T-shaped geometry to one Li and three O atoms. There is two shorter (1.40 Å) and one longer (1.50 Å) P–O bond length. In the sixth P site, P is bonded in a 2-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.29–2.17 Å. In the seventh P site, P is bonded in a 2-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.31–1.96 Å. In the eighth P site, P is bonded in a 1-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.15–2.38 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li and one Mn atom. In the second O site, O is bonded in a 1-coordinate geometry to one Mn and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Li and two P atoms. In the fourth O site, O is bonded in a water-like geometry to one Li and one P atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Li and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Li and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Mn and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Li, one Mn, and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Mn and one P atom. In the tenth O site, O is bonded in a water-like geometry to one Li and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Mn atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to one Li, two Mn, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Li and one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mn and one P atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Mn, and one P atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Mn, and one P atom. In the eighteenth O site, O is bonded in a single-bond geometry to one P atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two Li, one Mn, and one P atom. In the twentieth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two Mn and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Li and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Li, one Mn, and one P atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to three Li and one P atom. In the twenty-fifth O site, O is bonded in a distorted tetrahedral geometry to two Li, one Mn, and one P atom. In the twenty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Mn, and one P atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Li and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Mn, and one P atom.},
doi = {10.17188/1285918},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 05 00:00:00 EDT 2014},
month = {Thu Jun 05 00:00:00 EDT 2014}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1285918
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: