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Title: Materials Data on LiCo2P2O9 by Materials Project

Abstract

LiCo2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is four shorter (1.92 Å) and two longer (1.95 Å) Co–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are a spread of P–O bond distances rangingmore » from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Co+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+3.50+ and one P5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1330441
Report Number(s):
mp-1013953
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiCo2P2O9; Co-Li-O-P

Citation Formats

The Materials Project. Materials Data on LiCo2P2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1330441.
The Materials Project. Materials Data on LiCo2P2O9 by Materials Project. United States. https://doi.org/10.17188/1330441
The Materials Project. 2020. "Materials Data on LiCo2P2O9 by Materials Project". United States. https://doi.org/10.17188/1330441. https://www.osti.gov/servlets/purl/1330441.
@article{osti_1330441,
title = {Materials Data on LiCo2P2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCo2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is four shorter (1.92 Å) and two longer (1.95 Å) Co–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Co+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+3.50+ and one P5+ atom.},
doi = {10.17188/1330441},
url = {https://www.osti.gov/biblio/1330441}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}