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Title: Materials Data on Na4ZrC8O19 by Materials Project

Abstract

Na4ZrC8O19 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three 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 2.27–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.26 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the thirdmore » C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Zr2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one 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 distorted single-bond geometry to one Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.32 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr2+, and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197594
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; Na4ZrC8O19; C-Na-O-Zr
OSTI Identifier:
1685235
DOI:
https://doi.org/10.17188/1685235

Citation Formats

The Materials Project. Materials Data on Na4ZrC8O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685235.
The Materials Project. Materials Data on Na4ZrC8O19 by Materials Project. United States. doi:https://doi.org/10.17188/1685235
The Materials Project. 2020. "Materials Data on Na4ZrC8O19 by Materials Project". United States. doi:https://doi.org/10.17188/1685235. https://www.osti.gov/servlets/purl/1685235. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685235,
title = {Materials Data on Na4ZrC8O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4ZrC8O19 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three 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 2.27–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.26 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Zr2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one 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 distorted single-bond geometry to one Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.32 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr2+, and one C4+ atom.},
doi = {10.17188/1685235},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}