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Title: Materials Data on KScH4(C2O5)2 by Materials Project

Abstract

KScH4(C2O5)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.84 Å) and four longer (3.06 Å) K–O bond lengths. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.34 Å) Sc–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sc3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one C3+ atom. In the third O2- site, O2- is bonded in amore » distorted water-like geometry to two equivalent K1+ and two equivalent H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-554515
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; KScH4(C2O5)2; C-H-K-O-Sc
OSTI Identifier:
1267931
DOI:
https://doi.org/10.17188/1267931

Citation Formats

The Materials Project. Materials Data on KScH4(C2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267931.
The Materials Project. Materials Data on KScH4(C2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1267931
The Materials Project. 2020. "Materials Data on KScH4(C2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1267931. https://www.osti.gov/servlets/purl/1267931. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267931,
title = {Materials Data on KScH4(C2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KScH4(C2O5)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.84 Å) and four longer (3.06 Å) K–O bond lengths. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.34 Å) Sc–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sc3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent H1+ atoms.},
doi = {10.17188/1267931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}