U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3FeH3(CO2)6 by Materials Project
Abstract
K3FeH3(CO2)6 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 two H1+ and five O2- atoms. There are one shorter (2.70 Å) and one longer (3.00 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.79 Å) and one longer (3.07 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.03 Å. Fe2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. There are six inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ 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 themore »
- Publication Date:
- Other Number(s):
- mp-1212653
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-Fe-H-K-O; K3FeH3(CO2)6; crystal structure
- OSTI Identifier:
- 1691384
- DOI:
- https://doi.org/10.17188/1691384
Citation Formats
Materials Data on K3FeH3(CO2)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1691384.
Materials Data on K3FeH3(CO2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1691384
2020.
"Materials Data on K3FeH3(CO2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1691384. https://www.osti.gov/servlets/purl/1691384. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1691384,
title = {Materials Data on K3FeH3(CO2)6 by Materials Project},
abstractNote = {K3FeH3(CO2)6 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 two H1+ and five O2- atoms. There are one shorter (2.70 Å) and one longer (3.00 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.79 Å) and one longer (3.07 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.03 Å. Fe2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. There are six inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ 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 second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ 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 fourth C+2.67+ site, C+2.67+ 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 fifth C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the sixth C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to two K1+ atoms. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ atom. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to one K1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+2.67+ atom.},
doi = {10.17188/1691384},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 04:00:00 UTC 2020},
month = {Wed Apr 29 04:00:00 UTC 2020}
}
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