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Title: Materials Data on HfCdC6O17 by Materials Project

Abstract

HfCdC6O17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four HfCdC6O17 sheets oriented in the (0, 1, 0) direction. Hf is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.94 Å. Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.38–2.52 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24more » Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cd atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200309
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; HfCdC6O17; C-Cd-Hf-O
OSTI Identifier:
1689713
DOI:
https://doi.org/10.17188/1689713

Citation Formats

The Materials Project. Materials Data on HfCdC6O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689713.
The Materials Project. Materials Data on HfCdC6O17 by Materials Project. United States. doi:https://doi.org/10.17188/1689713
The Materials Project. 2020. "Materials Data on HfCdC6O17 by Materials Project". United States. doi:https://doi.org/10.17188/1689713. https://www.osti.gov/servlets/purl/1689713. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1689713,
title = {Materials Data on HfCdC6O17 by Materials Project},
author = {The Materials Project},
abstractNote = {HfCdC6O17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four HfCdC6O17 sheets oriented in the (0, 1, 0) direction. Hf is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.94 Å. Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.38–2.52 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cd atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom.},
doi = {10.17188/1689713},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}