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Title: Materials Data on Li2TmPCO7 by Materials Project

Abstract

Li2TmCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.60 Å. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.18–2.57 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Tm3+, and one C4+ atom to form distorted edge-sharing OLi2TmC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Tm3+, and one C4+ atom to form distorted edge-sharing OLi2TmC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Tm3+, andmore » one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, two equivalent Tm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Tm3+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768218
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; Li2TmPCO7; C-Li-O-P-Tm
OSTI Identifier:
1298293
DOI:
10.17188/1298293

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2TmPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298293.
Persson, Kristin, & Project, Materials. Materials Data on Li2TmPCO7 by Materials Project. United States. doi:10.17188/1298293.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2TmPCO7 by Materials Project". United States. doi:10.17188/1298293. https://www.osti.gov/servlets/purl/1298293. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298293,
title = {Materials Data on Li2TmPCO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2TmCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.60 Å. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.18–2.57 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Tm3+, and one C4+ atom to form distorted edge-sharing OLi2TmC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Tm3+, and one C4+ atom to form distorted edge-sharing OLi2TmC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Tm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, two equivalent Tm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Tm3+, and one P5+ atom.},
doi = {10.17188/1298293},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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