U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CoH8(CO4)2 by Materials Project
Abstract
CoH4(CO3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six water molecules and one CoH4(CO3)2 ribbon oriented in the (0, -1, 1) direction. In the CoH4(CO3)2 ribbon, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.08–2.12 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third 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 (1.27 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1204386
- 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; CoH8(CO4)2; C-Co-H-O
- OSTI Identifier:
- 1695470
- DOI:
- https://doi.org/10.17188/1695470
Citation Formats
The Materials Project. Materials Data on CoH8(CO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1695470.
The Materials Project. Materials Data on CoH8(CO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1695470
The Materials Project. 2020.
"Materials Data on CoH8(CO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1695470. https://www.osti.gov/servlets/purl/1695470. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1695470,
title = {Materials Data on CoH8(CO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CoH4(CO3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six water molecules and one CoH4(CO3)2 ribbon oriented in the (0, -1, 1) direction. In the CoH4(CO3)2 ribbon, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.08–2.12 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third 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 (1.27 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. 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 distorted water-like geometry to one Co2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms.},
doi = {10.17188/1695470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}