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Title: Materials Data on Na2CuP2O7 by Materials Project

Abstract

Na2CuP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with three equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.00 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the third O2- site,more » O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6467
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; Na2CuP2O7; Cu-Na-O-P
OSTI Identifier:
1280646
DOI:
10.17188/1280646

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2CuP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280646.
Persson, Kristin, & Project, Materials. Materials Data on Na2CuP2O7 by Materials Project. United States. doi:10.17188/1280646.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2CuP2O7 by Materials Project". United States. doi:10.17188/1280646. https://www.osti.gov/servlets/purl/1280646. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280646,
title = {Materials Data on Na2CuP2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2CuP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with three equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.00 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom.},
doi = {10.17188/1280646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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