U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnP2H15C5NO9 by Materials Project
Abstract
ZnP2H3O8C3NH8CH3CHO crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four dimethyl ether molecules, four trimethylazanium molecules, and one ZnP2H3O8 framework. In the ZnP2H3O8 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 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 two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 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 thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-707294
- 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; ZnP2H15C5NO9; C-H-N-O-P-Zn
- OSTI Identifier:
- 1286369
- DOI:
- https://doi.org/10.17188/1286369
Citation Formats
The Materials Project. Materials Data on ZnP2H15C5NO9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286369.
The Materials Project. Materials Data on ZnP2H15C5NO9 by Materials Project. United States. doi:https://doi.org/10.17188/1286369
The Materials Project. 2020.
"Materials Data on ZnP2H15C5NO9 by Materials Project". United States. doi:https://doi.org/10.17188/1286369. https://www.osti.gov/servlets/purl/1286369. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286369,
title = {Materials Data on ZnP2H15C5NO9 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnP2H3O8C3NH8CH3CHO crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four dimethyl ether molecules, four trimethylazanium molecules, and one ZnP2H3O8 framework. In the ZnP2H3O8 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 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 two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.},
doi = {10.17188/1286369},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}