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Title: Materials Data on La5Cu4P4(ClO2)2 by Materials Project

Abstract

La(CuP)4(La2O2Cl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La(CuP)4 sheets oriented in the (0, 0, 1) direction and two La2O2Cl sheets oriented in the (0, 0, 1) direction. In each La(CuP)4 sheet, La3+ is bonded to eight equivalent P3- atoms to form LaP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent LaP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent LaP8 hexagonal bipyramids. All La–P bond lengths are 3.09 Å. Cu+1.75+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent LaP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent LaP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.25 Å. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Cu+1.75+ atoms. In each La2O2Cl sheet,more » there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All La–O bond lengths are 2.38 Å. All La–Cl bond lengths are 3.19 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms.« less

Publication Date:
Other Number(s):
mp-1105348
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; La5Cu4P4(ClO2)2; Cl-Cu-La-O-P
OSTI Identifier:
1699523
DOI:
https://doi.org/10.17188/1699523

Citation Formats

The Materials Project. Materials Data on La5Cu4P4(ClO2)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1699523.
The Materials Project. Materials Data on La5Cu4P4(ClO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1699523
The Materials Project. 2018. "Materials Data on La5Cu4P4(ClO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1699523. https://www.osti.gov/servlets/purl/1699523. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1699523,
title = {Materials Data on La5Cu4P4(ClO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {La(CuP)4(La2O2Cl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La(CuP)4 sheets oriented in the (0, 0, 1) direction and two La2O2Cl sheets oriented in the (0, 0, 1) direction. In each La(CuP)4 sheet, La3+ is bonded to eight equivalent P3- atoms to form LaP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent LaP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent LaP8 hexagonal bipyramids. All La–P bond lengths are 3.09 Å. Cu+1.75+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent LaP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent LaP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.25 Å. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Cu+1.75+ atoms. In each La2O2Cl sheet, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All La–O bond lengths are 2.38 Å. All La–Cl bond lengths are 3.19 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms.},
doi = {10.17188/1699523},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}