U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na5Cu3(AsO4)4 by Materials Project
Abstract
Na5Cu3(AsO4)4 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 2-coordinate geometry to four O2- atoms. There are two shorter (2.21 Å) and two longer (2.77 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cu+2.33+ and three O2- atoms. The Na–Cu bond length is 2.24 Å. There are a spread of Na–O bond distances ranging from 2.25–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.11–2.81 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to two equivalent Na1+ and four O2- atoms. There is two shorter (1.69 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.66–2.50 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 4-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1193279
- 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; Na5Cu3(AsO4)4; As-Cu-Na-O
- OSTI Identifier:
- 1687039
- DOI:
- https://doi.org/10.17188/1687039
Citation Formats
The Materials Project. Materials Data on Na5Cu3(AsO4)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1687039.
The Materials Project. Materials Data on Na5Cu3(AsO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1687039
The Materials Project. 2019.
"Materials Data on Na5Cu3(AsO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1687039. https://www.osti.gov/servlets/purl/1687039. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1687039,
title = {Materials Data on Na5Cu3(AsO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Cu3(AsO4)4 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 2-coordinate geometry to four O2- atoms. There are two shorter (2.21 Å) and two longer (2.77 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cu+2.33+ and three O2- atoms. The Na–Cu bond length is 2.24 Å. There are a spread of Na–O bond distances ranging from 2.25–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.11–2.81 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to two equivalent Na1+ and four O2- atoms. There is two shorter (1.69 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.66–2.50 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.87 Å. In the second As5+ site, As5+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.50–2.33 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu+2.33+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.33+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.33+, one As5+, and one O2- atom. The O–O bond length is 1.92 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+2.33+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one As5+, and two O2- atoms. The O–O bond length is 2.16 Å.},
doi = {10.17188/1687039},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}