U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3Ni2P2(CO7)2 by Materials Project
Abstract
Na3Ni2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.30–2.99 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 2.27–2.96 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 2.32–2.79 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ 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 1.99–2.11 Å. In the second Ni+3.50+ site, Ni+3.50+ 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 1.98–2.06 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1176369
- 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; Na3Ni2P2(CO7)2; C-Na-Ni-O-P
- OSTI Identifier:
- 1652734
- DOI:
- https://doi.org/10.17188/1652734
Citation Formats
The Materials Project. Materials Data on Na3Ni2P2(CO7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652734.
The Materials Project. Materials Data on Na3Ni2P2(CO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652734
The Materials Project. 2020.
"Materials Data on Na3Ni2P2(CO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652734. https://www.osti.gov/servlets/purl/1652734. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1652734,
title = {Materials Data on Na3Ni2P2(CO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Ni2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.30–2.99 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 2.27–2.96 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 2.32–2.79 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ 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 1.99–2.11 Å. In the second Ni+3.50+ site, Ni+3.50+ 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 1.98–2.06 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 (1.25 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 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 four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 41–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom.},
doi = {10.17188/1652734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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