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

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.
The Materials Project. Materials Data on K3ZrC7O16 by Materials Project. United States. doi:https://doi.org/10.17188/1748912
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
@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 = {2020},
month = {4}
}