U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnAgPO4 by Materials Project
Abstract
AgZnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.43–2.61 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.54 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- atom. The Ag–O bond length is 2.38 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There is three shorter (1.97 Å) and onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1207494
- 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; ZnAgPO4; Ag-O-P-Zn
- OSTI Identifier:
- 1718434
- DOI:
- https://doi.org/10.17188/1718434
Citation Formats
The Materials Project. Materials Data on ZnAgPO4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1718434.
The Materials Project. Materials Data on ZnAgPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1718434
The Materials Project. 2019.
"Materials Data on ZnAgPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1718434. https://www.osti.gov/servlets/purl/1718434. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1718434,
title = {Materials Data on ZnAgPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {AgZnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.43–2.61 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.54 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- atom. The Ag–O bond length is 2.38 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There is three shorter (1.97 Å) and one longer (1.99 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and a cornercorner with one AgO5 trigonal bipyramid. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra and a cornercorner with one AgO5 trigonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1718434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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