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Title: Materials Data on KGdCO3F2 by Materials Project

Abstract

KGd(CO3)F2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) K–O bond lengths. There are two shorter (2.57 Å) and two longer (3.03 Å) K–F bond lengths. Gd3+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) Gd–O bond lengths. There are two shorter (2.28 Å) and two longer (2.38 Å) Gd–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Gd3+, and one C4+ atom. F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Gd3+ atoms.

Publication Date:
Other Number(s):
mp-554005
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; KGdCO3F2; C-F-Gd-K-O
OSTI Identifier:
1267688
DOI:
https://doi.org/10.17188/1267688

Citation Formats

The Materials Project. Materials Data on KGdCO3F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267688.
The Materials Project. Materials Data on KGdCO3F2 by Materials Project. United States. doi:https://doi.org/10.17188/1267688
The Materials Project. 2020. "Materials Data on KGdCO3F2 by Materials Project". United States. doi:https://doi.org/10.17188/1267688. https://www.osti.gov/servlets/purl/1267688. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267688,
title = {Materials Data on KGdCO3F2 by Materials Project},
author = {The Materials Project},
abstractNote = {KGd(CO3)F2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) K–O bond lengths. There are two shorter (2.57 Å) and two longer (3.03 Å) K–F bond lengths. Gd3+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) Gd–O bond lengths. There are two shorter (2.28 Å) and two longer (2.38 Å) Gd–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Gd3+, and one C4+ atom. F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Gd3+ atoms.},
doi = {10.17188/1267688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}