U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2ZnP2O7 by Materials Project
Abstract
K2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, an edgeedge with one KO8 hexagonal bipyramid, and edges with four equivalent PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.66–2.95 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) K–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent KO8 hexagonal bipyramids and corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one PO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent KO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are three inequivalent O2- sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-16695
- 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; K2ZnP2O7; K-O-P-Zn
- OSTI Identifier:
- 1192109
- DOI:
- https://doi.org/10.17188/1192109
Citation Formats
The Materials Project. Materials Data on K2ZnP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192109.
The Materials Project. Materials Data on K2ZnP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1192109
The Materials Project. 2020.
"Materials Data on K2ZnP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1192109. https://www.osti.gov/servlets/purl/1192109. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192109,
title = {Materials Data on K2ZnP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, an edgeedge with one KO8 hexagonal bipyramid, and edges with four equivalent PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.66–2.95 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) K–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent KO8 hexagonal bipyramids and corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one PO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent KO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1192109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}