U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on InH6(CO3)3 by Materials Project
Abstract
InH6(CO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In2+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.33 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ 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. In the second C+3.33+ site, C+3.33+ 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. In the third C+3.33+ site, C+3.33+ 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 distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. 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 themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-600220
- 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; InH6(CO3)3; C-H-In-O
- OSTI Identifier:
- 1184004
- DOI:
- https://doi.org/10.17188/1184004
Citation Formats
The Materials Project. Materials Data on InH6(CO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1184004.
The Materials Project. Materials Data on InH6(CO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1184004
The Materials Project. 2020.
"Materials Data on InH6(CO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1184004. https://www.osti.gov/servlets/purl/1184004. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1184004,
title = {Materials Data on InH6(CO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {InH6(CO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In2+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.33 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ 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. In the second C+3.33+ site, C+3.33+ 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. In the third C+3.33+ site, C+3.33+ 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 distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. 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 0.98 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one In2+, one C+3.33+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms.},
doi = {10.17188/1184004},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}