Materials Data on Zn2PHO5 by Materials Project
Abstract
Zn2(OH)PO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.32 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Zn–O bond distances ranging from 2.02–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24004
- 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; Zn2PHO5; H-O-P-Zn
- OSTI Identifier:
- 1199858
- DOI:
- https://doi.org/10.17188/1199858
Citation Formats
The Materials Project. Materials Data on Zn2PHO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199858.
The Materials Project. Materials Data on Zn2PHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1199858
The Materials Project. 2020.
"Materials Data on Zn2PHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1199858. https://www.osti.gov/servlets/purl/1199858. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1199858,
title = {Materials Data on Zn2PHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2(OH)PO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.32 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Zn–O bond distances ranging from 2.02–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom.},
doi = {10.17188/1199858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}