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Title: Materials Data on Li3ZnPCO7 by Materials Project

Abstract

Li3ZnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.65 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.47 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Li1+, one Zn2+, and one C4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of corner andmore » edge-sharing OLi3C tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Zn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Zn2+, and one P5+ atom to form OLi2ZnP tetrahedra that share corners with four equivalent OLi2ZnP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Zn2+, and one P5+ atom to form distorted corner-sharing OLi2ZnP trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-767295
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; Li3ZnPCO7; C-Li-O-P-Zn
OSTI Identifier:
1297506
DOI:
10.17188/1297506

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3ZnPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297506.
Persson, Kristin, & Project, Materials. Materials Data on Li3ZnPCO7 by Materials Project. United States. doi:10.17188/1297506.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3ZnPCO7 by Materials Project". United States. doi:10.17188/1297506. https://www.osti.gov/servlets/purl/1297506. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1297506,
title = {Materials Data on Li3ZnPCO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3ZnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.65 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.47 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Li1+, one Zn2+, and one C4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Zn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Zn2+, and one P5+ atom to form OLi2ZnP tetrahedra that share corners with four equivalent OLi2ZnP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Zn2+, and one P5+ atom to form distorted corner-sharing OLi2ZnP trigonal pyramids.},
doi = {10.17188/1297506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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