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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1201456
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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}
}