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Title: Materials Data on Na3GaP6(NO4)6 by Materials Project

Abstract

Na3GaP6(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.67–2.94 Å. Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.93–2.01 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.52 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.52 Å) P–O bond length. Theremore » are three inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. In the second N2+ site, N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.30 Å. In the third N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N2+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one O2- atom. The O–O bond length is 1.23 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one N2+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one N2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200729
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; Na3GaP6(NO4)6; Ga-N-Na-O-P
OSTI Identifier:
1731749
DOI:
https://doi.org/10.17188/1731749

Citation Formats

The Materials Project. Materials Data on Na3GaP6(NO4)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731749.
The Materials Project. Materials Data on Na3GaP6(NO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1731749
The Materials Project. 2019. "Materials Data on Na3GaP6(NO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1731749. https://www.osti.gov/servlets/purl/1731749. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731749,
title = {Materials Data on Na3GaP6(NO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3GaP6(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.67–2.94 Å. Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.93–2.01 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.52 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.52 Å) P–O bond length. There are three inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. In the second N2+ site, N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.30 Å. In the third N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N2+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one O2- atom. The O–O bond length is 1.23 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one N2+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one N2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N2+ atom.},
doi = {10.17188/1731749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}