Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on K3ZrC7O16 by Materials Project

Abstract

K3ZrC7O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.56–2.97 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.05 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.31 Å. Zr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.37 Å. There are seven inequivalent C+3.71+ sites. In the first C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the third C+3.71+ site,more » C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fifth C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the seventh C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Zr3+, and one C+3.71+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+3.71+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zr3+, and one C+3.71+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.71+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Zr3+, and one C+3.71+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.71+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr3+, and one C+3.71+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C+3.71+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr3+, and one C+3.71+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+3.71+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Zr3+, and one C+3.71+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.71+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Zr3+, and one C+3.71+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Zr3+, and one C+3.71+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198105
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; K3ZrC7O16; C-K-O-Zr
OSTI Identifier:
1748912
DOI:
https://doi.org/10.17188/1748912

Citation Formats

The Materials Project. Materials Data on K3ZrC7O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748912.
Copy to clipboard
The Materials Project. Materials Data on K3ZrC7O16 by Materials Project. United States. doi:https://doi.org/10.17188/1748912
Copy to clipboard
The Materials Project. 2020. "Materials Data on K3ZrC7O16 by Materials Project". United States. doi:https://doi.org/10.17188/1748912. https://www.osti.gov/servlets/purl/1748912. Pub date:Wed Apr 29 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1748912,
title = {Materials Data on K3ZrC7O16 by Materials Project},
author = {The Materials Project},
abstractNote = {K3ZrC7O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.56–2.97 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.05 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.31 Å. Zr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.37 Å. There are seven inequivalent C+3.71+ sites. In the first C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the third C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fifth C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the seventh C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Zr3+, and one C+3.71+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+3.71+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zr3+, and one C+3.71+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.71+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Zr3+, and one C+3.71+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.71+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr3+, and one C+3.71+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C+3.71+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr3+, and one C+3.71+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+3.71+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Zr3+, and one C+3.71+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.71+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Zr3+, and one C+3.71+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Zr3+, and one C+3.71+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one O2- atom.},
doi = {10.17188/1748912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1748912
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: