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Title: Materials Data on K3LiP2O7 by Materials Project

Abstract

LiK3P2O7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.92 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded inmore » a 2-coordinate geometry to three K1+, one Li1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1019794
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3LiP2O7; K-Li-O-P
OSTI Identifier:
1350818
DOI:
https://doi.org/10.17188/1350818

Citation Formats

The Materials Project. Materials Data on K3LiP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350818.
The Materials Project. Materials Data on K3LiP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1350818
The Materials Project. 2020. "Materials Data on K3LiP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1350818. https://www.osti.gov/servlets/purl/1350818. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1350818,
title = {Materials Data on K3LiP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiK3P2O7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.92 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one P5+ atom.},
doi = {10.17188/1350818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}