DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na5Ni2P2(CO7)2 by Materials Project

Abstract

Na5Ni2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.31–2.99 Å. In the second 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 2.31–2.90 Å. In the third 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 2.27–2.85 Å. In the fourth 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 2.32–2.92 Å. In the fifth 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 2.32–2.82 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.11 Å. Inmore » the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.23 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. 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 four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ni+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ni+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1101700
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; Na5Ni2P2(CO7)2; C-Na-Ni-O-P
OSTI Identifier:
1688894
DOI:
https://doi.org/10.17188/1688894

Citation Formats

The Materials Project. Materials Data on Na5Ni2P2(CO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688894.
The Materials Project. Materials Data on Na5Ni2P2(CO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1688894
The Materials Project. 2020. "Materials Data on Na5Ni2P2(CO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1688894. https://www.osti.gov/servlets/purl/1688894. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1688894,
title = {Materials Data on Na5Ni2P2(CO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Ni2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.31–2.99 Å. In the second 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 2.31–2.90 Å. In the third 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 2.27–2.85 Å. In the fourth 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 2.32–2.92 Å. In the fifth 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 2.32–2.82 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.11 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.23 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. 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 four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ni+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ni+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.},
doi = {10.17188/1688894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}