U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrP2H4O9 by Materials Project
Abstract
Zr(HPO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.35 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 three equivalent ZrO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.85 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 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 1.03 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is onemore »
- Publication Date:
- Other Number(s):
- mp-540737
- 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-Zr; ZrP2H4O9; crystal structure
- OSTI Identifier:
- 1264752
- DOI:
- https://doi.org/10.17188/1264752
Citation Formats
Materials Data on ZrP2H4O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264752.
Materials Data on ZrP2H4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1264752
2020.
"Materials Data on ZrP2H4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1264752. https://www.osti.gov/servlets/purl/1264752. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1264752,
title = {Materials Data on ZrP2H4O9 by Materials Project},
abstractNote = {Zr(HPO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.35 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 three equivalent ZrO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.85 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 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 1.03 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one P5+, one H1+, and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.},
doi = {10.17188/1264752},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}