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Title: Materials Data on Li14Co9(P2O7)8 by Materials Project

Abstract

Li14Co9(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 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.31–2.11 Å. In the second 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 1.95–2.12 Å. In the third 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 2.25–2.57 Å. In the fourth Li site, Li is bonded in a distorted bent 150 degrees geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.27–2.15 Å. In the fifth Li site, Li is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.69–2.44 Å. In the sixth Li site, Li is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.24–2.62 Å. In the seventh Li site, Li is bonded in a 5-coordinatemore » geometry to one P and four O atoms. The Li–P bond length is 2.25 Å. There are a spread of Li–O bond distances ranging from 2.04–2.48 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a distorted linear geometry to three O atoms. There are a spread of Co–O bond distances ranging from 1.41–2.31 Å. In the second Co site, Co is bonded in a 5-coordinate geometry to three O atoms. There are a spread of Co–O bond distances ranging from 2.19–2.23 Å. In the third Co site, Co is bonded in a distorted linear geometry to three O atoms. There are a spread of Co–O bond distances ranging from 1.41–2.28 Å. In the fourth Co site, Co is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Co–O bond distances ranging from 2.14–2.31 Å. In the fifth Co site, Co is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 2.23–2.53 Å. There are eight inequivalent P sites. In the first 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 1.12–2.32 Å. In the second 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 1.25–2.00 Å. In the third P site, P is bonded in a 3-coordinate geometry to one Li and three O atoms. There is two shorter (1.39 Å) and one longer (1.62 Å) P–O bond length. 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 1.12–2.33 Å. In the fifth 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 1.28–2.01 Å. In the sixth P site, P is bonded in a distorted single-bond geometry to three O atoms. There are a spread of P–O bond distances ranging from 0.96–2.31 Å. In the seventh P site, P is bonded in a 3-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.39–1.55 Å. In the eighth P site, P is bonded in a distorted single-bond geometry to three O atoms. There are a spread of P–O bond distances ranging from 0.97–2.30 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in an L-shaped geometry to one Li and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Co atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Li and one P atom. In the eighth O site, O is bonded in a distorted see-saw-like geometry to one Li, two Co, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Li atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Li and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Li, one Co, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Li and two P atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Li atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Co, and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Li and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Co, and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two Li, one Co, and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Li and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one P atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Co and one P atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one Li, one Co, and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the twenty-sixth O site, O is bonded in a water-like geometry to one Li and one P atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Co and one P atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Co atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504263
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; Li14Co9(P2O7)8; Co-Li-O-P
OSTI Identifier:
1208634
DOI:
10.17188/1208634

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li14Co9(P2O7)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208634.
Persson, Kristin, & Project, Materials. Materials Data on Li14Co9(P2O7)8 by Materials Project. United States. doi:10.17188/1208634.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li14Co9(P2O7)8 by Materials Project". United States. doi:10.17188/1208634. https://www.osti.gov/servlets/purl/1208634. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1208634,
title = {Materials Data on Li14Co9(P2O7)8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li14Co9(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 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.31–2.11 Å. In the second 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 1.95–2.12 Å. In the third 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 2.25–2.57 Å. In the fourth Li site, Li is bonded in a distorted bent 150 degrees geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.27–2.15 Å. In the fifth Li site, Li is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.69–2.44 Å. In the sixth Li site, Li is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.24–2.62 Å. In the seventh Li site, Li is bonded in a 5-coordinate geometry to one P and four O atoms. The Li–P bond length is 2.25 Å. There are a spread of Li–O bond distances ranging from 2.04–2.48 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a distorted linear geometry to three O atoms. There are a spread of Co–O bond distances ranging from 1.41–2.31 Å. In the second Co site, Co is bonded in a 5-coordinate geometry to three O atoms. There are a spread of Co–O bond distances ranging from 2.19–2.23 Å. In the third Co site, Co is bonded in a distorted linear geometry to three O atoms. There are a spread of Co–O bond distances ranging from 1.41–2.28 Å. In the fourth Co site, Co is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Co–O bond distances ranging from 2.14–2.31 Å. In the fifth Co site, Co is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 2.23–2.53 Å. There are eight inequivalent P sites. In the first 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 1.12–2.32 Å. In the second 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 1.25–2.00 Å. In the third P site, P is bonded in a 3-coordinate geometry to one Li and three O atoms. There is two shorter (1.39 Å) and one longer (1.62 Å) P–O bond length. 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 1.12–2.33 Å. In the fifth 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 1.28–2.01 Å. In the sixth P site, P is bonded in a distorted single-bond geometry to three O atoms. There are a spread of P–O bond distances ranging from 0.96–2.31 Å. In the seventh P site, P is bonded in a 3-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.39–1.55 Å. In the eighth P site, P is bonded in a distorted single-bond geometry to three O atoms. There are a spread of P–O bond distances ranging from 0.97–2.30 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in an L-shaped geometry to one Li and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Co atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Li and one P atom. In the eighth O site, O is bonded in a distorted see-saw-like geometry to one Li, two Co, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Li atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Li and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Li, one Co, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Li and two P atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Li atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Co, and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Li and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Co, and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two Li, one Co, and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Li and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one P atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Co and one P atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one Li, one Co, and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the twenty-sixth O site, O is bonded in a water-like geometry to one Li and one P atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Co and one P atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Co atoms.},
doi = {10.17188/1208634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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