U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnP2(H4O5)2 by Materials Project
Abstract
ZnP2(H4O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.18 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are fivemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1196989
- 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; ZnP2(H4O5)2; H-O-P-Zn
- OSTI Identifier:
- 1663908
- DOI:
- https://doi.org/10.17188/1663908
Citation Formats
The Materials Project. Materials Data on ZnP2(H4O5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663908.
The Materials Project. Materials Data on ZnP2(H4O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663908
The Materials Project. 2020.
"Materials Data on ZnP2(H4O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663908. https://www.osti.gov/servlets/purl/1663908. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1663908,
title = {Materials Data on ZnP2(H4O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnP2(H4O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.18 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.},
doi = {10.17188/1663908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}