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Title: Materials Data on NaP7 by Materials Project

Abstract

NaP7 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded to six P+0.14- atoms to form distorted NaP6 pentagonal pyramids that share corners with two equivalent NaP6 pentagonal pyramids and corners with eight PNaP3 tetrahedra. There are a spread of Na–P bond distances ranging from 2.99–3.10 Å. There are four inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded to one Na1+ and three P+0.14- atoms to form distorted PNaP3 tetrahedra that share corners with two equivalent NaP6 pentagonal pyramids, corners with seven PNaP3 tetrahedra, and an edgeedge with one PNa2P2 tetrahedra. There are two shorter (2.22 Å) and one longer (2.29 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded to two equivalent Na1+ and two equivalent P+0.14- atoms to form a mixture of distorted edge and corner-sharing PNa2P2 tetrahedra. Both P–P bond lengths are 2.20 Å. In the third P+0.14- site, P+0.14- is bonded to one Na1+ and three P+0.14- atoms to form PNaP3 tetrahedra that share corners with two equivalent NaP6 pentagonal pyramids and corners with nine PNaP3 tetrahedra. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the fourth P+0.14-more » site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms.« less

Publication Date:
Other Number(s):
mp-1195785
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; NaP7; Na-P
OSTI Identifier:
1653169
DOI:
https://doi.org/10.17188/1653169

Citation Formats

The Materials Project. Materials Data on NaP7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653169.
The Materials Project. Materials Data on NaP7 by Materials Project. United States. doi:https://doi.org/10.17188/1653169
The Materials Project. 2020. "Materials Data on NaP7 by Materials Project". United States. doi:https://doi.org/10.17188/1653169. https://www.osti.gov/servlets/purl/1653169. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1653169,
title = {Materials Data on NaP7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaP7 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded to six P+0.14- atoms to form distorted NaP6 pentagonal pyramids that share corners with two equivalent NaP6 pentagonal pyramids and corners with eight PNaP3 tetrahedra. There are a spread of Na–P bond distances ranging from 2.99–3.10 Å. There are four inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded to one Na1+ and three P+0.14- atoms to form distorted PNaP3 tetrahedra that share corners with two equivalent NaP6 pentagonal pyramids, corners with seven PNaP3 tetrahedra, and an edgeedge with one PNa2P2 tetrahedra. There are two shorter (2.22 Å) and one longer (2.29 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded to two equivalent Na1+ and two equivalent P+0.14- atoms to form a mixture of distorted edge and corner-sharing PNa2P2 tetrahedra. Both P–P bond lengths are 2.20 Å. In the third P+0.14- site, P+0.14- is bonded to one Na1+ and three P+0.14- atoms to form PNaP3 tetrahedra that share corners with two equivalent NaP6 pentagonal pyramids and corners with nine PNaP3 tetrahedra. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms.},
doi = {10.17188/1653169},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}