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Title: Materials Data on NaMnP2O7 by Materials Project

Abstract

NaMnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.79 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.39 Å. 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 three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to onemore » Na1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1192230
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; NaMnP2O7; Mn-Na-O-P
OSTI Identifier:
1732723
DOI:
https://doi.org/10.17188/1732723

Citation Formats

The Materials Project. Materials Data on NaMnP2O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732723.
The Materials Project. Materials Data on NaMnP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1732723
The Materials Project. 2019. "Materials Data on NaMnP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1732723. https://www.osti.gov/servlets/purl/1732723. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1732723,
title = {Materials Data on NaMnP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaMnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.79 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.39 Å. 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 three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom.},
doi = {10.17188/1732723},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}