U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr2P2O9 by Materials Project
Abstract
Zr2O(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Zr–O bond distances ranging from 2.08–2.35 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 ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–28°. There is two shortermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-560358
- 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; Zr2P2O9; O-P-Zr
- OSTI Identifier:
- 1271427
- DOI:
- https://doi.org/10.17188/1271427
Citation Formats
The Materials Project. Materials Data on Zr2P2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271427.
The Materials Project. Materials Data on Zr2P2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1271427
The Materials Project. 2020.
"Materials Data on Zr2P2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1271427. https://www.osti.gov/servlets/purl/1271427. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1271427,
title = {Materials Data on Zr2P2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2O(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Zr–O bond distances ranging from 2.08–2.35 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 ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–28°. There is two shorter (1.52 Å) and two 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 a cornercorner with one ZrO6 octahedra and corners with three equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are seven 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 bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. 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 distorted trigonal planar geometry to three Zr4+ atoms.},
doi = {10.17188/1271427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}