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Title: Materials Data on Li2BPCO7 by Materials Project

Abstract

Li2BCPO7 crystallizes in the monoclinic P2_1/m 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 1.89–2.46 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.39 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one B3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the fourth O2- site, O2- ismore » bonded in a linear geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-756641
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; Li2BPCO7; B-C-Li-O-P
OSTI Identifier:
1290579
DOI:
https://doi.org/10.17188/1290579

Citation Formats

The Materials Project. Materials Data on Li2BPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290579.
The Materials Project. Materials Data on Li2BPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1290579
The Materials Project. 2020. "Materials Data on Li2BPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1290579. https://www.osti.gov/servlets/purl/1290579. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290579,
title = {Materials Data on Li2BPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2BCPO7 crystallizes in the monoclinic P2_1/m 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 1.89–2.46 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.39 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one B3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom.},
doi = {10.17188/1290579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}