U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2ZnP2O7 by Materials Project
Abstract
Na2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Na–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.97 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-6491
- 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; Na2ZnP2O7; Na-O-P-Zn
- OSTI Identifier:
- 1280854
- DOI:
- https://doi.org/10.17188/1280854
Citation Formats
The Materials Project. Materials Data on Na2ZnP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280854.
The Materials Project. Materials Data on Na2ZnP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1280854
The Materials Project. 2020.
"Materials Data on Na2ZnP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1280854. https://www.osti.gov/servlets/purl/1280854. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280854,
title = {Materials Data on Na2ZnP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Na–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.97 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1280854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}