U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn3CuP2O9 by Materials Project
Abstract
CuZn3P2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.50 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.24 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two PO4 tetrahedra, corners with six equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.00 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that sharemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194491
- 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; Zn3CuP2O9; Cu-O-P-Zn
- OSTI Identifier:
- 1717178
- DOI:
- https://doi.org/10.17188/1717178
Citation Formats
The Materials Project. Materials Data on Zn3CuP2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1717178.
The Materials Project. Materials Data on Zn3CuP2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1717178
The Materials Project. 2020.
"Materials Data on Zn3CuP2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1717178. https://www.osti.gov/servlets/purl/1717178. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717178,
title = {Materials Data on Zn3CuP2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {CuZn3P2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.50 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.24 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two PO4 tetrahedra, corners with six equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.00 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 four equivalent CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–54°. There is one shorter (1.52 Å) and three 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 corners with two equivalent CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with six equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to three Zn2+ and one P5+ atom to form distorted corner-sharing OZn3P tetrahedra. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with four equivalent OZn3P tetrahedra and an edgeedge with one OZn4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1717178},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}