U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn3P2(HO2)4 by Materials Project
Abstract
Zn3P2(HO4)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one Zn3P2(HO4)2 framework. In the Zn3P2(HO4)2 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted linear geometry to two equivalent H and two equivalent O2- atoms. Both Zn–H bond lengths are 1.93 Å. Both Zn–O bond lengths are 1.90 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. H is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two 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-more »
- Publication Date:
- Other Number(s):
- mp-1207492
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; H-O-P-Zn; Zn3P2(HO2)4; crystal structure
- OSTI Identifier:
- 1686415
- DOI:
- https://doi.org/10.17188/1686415
Citation Formats
Materials Data on Zn3P2(HO2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1686415.
Materials Data on Zn3P2(HO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1686415
2020.
"Materials Data on Zn3P2(HO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1686415. https://www.osti.gov/servlets/purl/1686415. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1686415,
title = {Materials Data on Zn3P2(HO2)4 by Materials Project},
abstractNote = {Zn3P2(HO4)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one Zn3P2(HO4)2 framework. In the Zn3P2(HO4)2 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted linear geometry to two equivalent H and two equivalent O2- atoms. Both Zn–H bond lengths are 1.93 Å. Both Zn–O bond lengths are 1.90 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. H is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two 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 distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.},
doi = {10.17188/1686415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 04:00:00 UTC 2020},
month = {Sat May 02 04:00:00 UTC 2020}
}