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Title: Materials Data on Na2LuC2O6F by Materials Project

Abstract

Na2LuC2O6F 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 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. The Na–F bond length is 2.46 Å. In the second 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 2.36–2.96 Å. Lu3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.41 Å. There are one shorter (2.20 Å) and one longer (2.24 Å) Lu–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. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Lu3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Lu3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1194897
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; Na2LuC2O6F; C-F-Lu-Na-O
OSTI Identifier:
1746506
DOI:
https://doi.org/10.17188/1746506

Citation Formats

The Materials Project. Materials Data on Na2LuC2O6F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746506.
The Materials Project. Materials Data on Na2LuC2O6F by Materials Project. United States. doi:https://doi.org/10.17188/1746506
The Materials Project. 2020. "Materials Data on Na2LuC2O6F by Materials Project". United States. doi:https://doi.org/10.17188/1746506. https://www.osti.gov/servlets/purl/1746506. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746506,
title = {Materials Data on Na2LuC2O6F by Materials Project},
author = {The Materials Project},
abstractNote = {Na2LuC2O6F 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 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. The Na–F bond length is 2.46 Å. In the second 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 2.36–2.96 Å. Lu3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.41 Å. There are one shorter (2.20 Å) and one longer (2.24 Å) Lu–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. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Lu3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Lu3+ atoms.},
doi = {10.17188/1746506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}