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Title: Materials Data on Na2YbC2O6F by Materials Project

Abstract

Na2Yb(CO3)2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.84 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. The Na–F bond length is 2.29 Å. Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.70 Å. There are one shorter (2.21 Å) and one longer (2.22 Å) Yb–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Yb3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555505
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; Na2YbC2O6F; C-F-Na-O-Yb
OSTI Identifier:
1268841
DOI:
10.17188/1268841

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2YbC2O6F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268841.
Persson, Kristin, & Project, Materials. Materials Data on Na2YbC2O6F by Materials Project. United States. doi:10.17188/1268841.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2YbC2O6F by Materials Project". United States. doi:10.17188/1268841. https://www.osti.gov/servlets/purl/1268841. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268841,
title = {Materials Data on Na2YbC2O6F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2Yb(CO3)2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.84 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. The Na–F bond length is 2.29 Å. Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.70 Å. There are one shorter (2.21 Å) and one longer (2.22 Å) Yb–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Yb3+ atoms.},
doi = {10.17188/1268841},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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