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Title: Materials Data on K2CoH12(C2O7)2 by Materials Project

Abstract

K2CoH12(C2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.12 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.06–2.17 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond lengthmore » is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1196673
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; K2CoH12(C2O7)2; C-Co-H-K-O
OSTI Identifier:
1685861
DOI:
https://doi.org/10.17188/1685861

Citation Formats

The Materials Project. Materials Data on K2CoH12(C2O7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685861.
The Materials Project. Materials Data on K2CoH12(C2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685861
The Materials Project. 2019. "Materials Data on K2CoH12(C2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685861. https://www.osti.gov/servlets/purl/1685861. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685861,
title = {Materials Data on K2CoH12(C2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CoH12(C2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.12 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.06–2.17 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms.},
doi = {10.17188/1685861},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}