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Title: Materials Data on Na3YbC2(O3F)2 by Materials Project

Abstract

Na3Yb(CO3)2F2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.98 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.64 Å. There are one shorter (2.31 Å) and one longer (2.38 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.96 Å. There are one shorter (2.29 Å) and one longer (2.32 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. In themore » fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.88 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Na–F bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.63 Å. There are one shorter (2.16 Å) and one longer (2.20 Å) Yb–F bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.65 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Yb–F bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 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. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the fourth 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the third F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the fourth F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra.« less

Publication Date:
Other Number(s):
mp-1221357
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; Na3YbC2(O3F)2; C-F-Na-O-Yb
OSTI Identifier:
1741992
DOI:
https://doi.org/10.17188/1741992

Citation Formats

The Materials Project. Materials Data on Na3YbC2(O3F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741992.
The Materials Project. Materials Data on Na3YbC2(O3F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1741992
The Materials Project. 2020. "Materials Data on Na3YbC2(O3F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1741992. https://www.osti.gov/servlets/purl/1741992. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1741992,
title = {Materials Data on Na3YbC2(O3F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Yb(CO3)2F2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.98 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.64 Å. There are one shorter (2.31 Å) and one longer (2.38 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.96 Å. There are one shorter (2.29 Å) and one longer (2.32 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.88 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Na–F bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.63 Å. There are one shorter (2.16 Å) and one longer (2.20 Å) Yb–F bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.65 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Yb–F bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 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. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the fourth 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the third F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the fourth F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra.},
doi = {10.17188/1741992},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}