U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2HfO6 by Materials Project
Abstract
K2HfO6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.25 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in an octahedral geometry to six O atoms. There are a spread of Hf–O bond distances ranging from 2.01–2.09 Å. In the second Hf site, Hf is bonded in an octahedral geometry to six O atoms. All Hf–O bond lengths are 2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Hf atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Hf atom. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Hf atom. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1201456
- 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; K2HfO6; Hf-K-O
- OSTI Identifier:
- 1742183
- DOI:
- https://doi.org/10.17188/1742183
Citation Formats
The Materials Project. Materials Data on K2HfO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1742183.
The Materials Project. Materials Data on K2HfO6 by Materials Project. United States. doi:https://doi.org/10.17188/1742183
The Materials Project. 2020.
"Materials Data on K2HfO6 by Materials Project". United States. doi:https://doi.org/10.17188/1742183. https://www.osti.gov/servlets/purl/1742183. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1742183,
title = {Materials Data on K2HfO6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2HfO6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.25 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in an octahedral geometry to six O atoms. There are a spread of Hf–O bond distances ranging from 2.01–2.09 Å. In the second Hf site, Hf is bonded in an octahedral geometry to six O atoms. All Hf–O bond lengths are 2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Hf atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Hf atom. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Hf atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one Hf atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four K and one Hf atom.},
doi = {10.17188/1742183},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}