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Title: Materials Data on Na2CdO2 by Materials Project

Abstract

Na2CdO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+, one Cd2+, and three O2- atoms. The Na–Na bond length is 2.53 Å. The Na–Cd bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.15–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Cd2+ and three O2- atoms. There are one shorter (2.45 Å) and one longer (2.59 Å) Na–Cd bond lengths. There are a spread of Na–O bond distances ranging from 1.98–2.51 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cd2+ and three O2- atoms. The Na–Cd bond length is 2.11 Å. There are a spread of Na–O bond distances ranging from 1.68–2.19 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Na1+, one Cd2+, and four O2- atoms. There are one shorter (2.10 Å) and one longer (2.59 Å) Na–Na bond lengths. The Na–Cd bond length is 2.22 Å. There are a spread of Na–O bond distances ranging frommore » 2.22–2.74 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.45 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three Na1+ and four O2- atoms. The Na–Na bond length is 2.50 Å. There are a spread of Na–O bond distances ranging from 2.46–3.01 Å. In the seventh Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. There are one shorter (2.53 Å) and one longer (2.64 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.48 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the tenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one Cd2+ and four O2- atoms. The Na–Cd bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.05–2.40 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one Cd2+ and four O2- atoms. The Na–Cd bond length is 2.35 Å. There are a spread of Na–O bond distances ranging from 1.93–2.52 Å. In the twelfth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.65–2.34 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.38 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+ and three O2- atoms. The Na–Na bond length is 2.42 Å. There are a spread of Na–O bond distances ranging from 2.57–2.79 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one Na1+, two Cd2+, and four O2- atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Na–Cd bond lengths. There are a spread of Na–O bond distances ranging from 2.50–2.88 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cd2+ and two O2- atoms. The Na–Cd bond length is 2.16 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Na–O bond lengths. There are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to three Na1+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.45 Å. In the second Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 1.79–2.45 Å. In the third Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.43 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to three Na1+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.11–2.69 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Cd–O bond distances ranging from 1.76–2.03 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to one Na1+, two Cd2+, and four O2- atoms. There are one shorter (2.38 Å) and one longer (2.52 Å) Cd–Cd bond lengths. There are a spread of Cd–O bond distances ranging from 2.25–2.48 Å. In the seventh Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to one Cd2+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 1.81–2.56 Å. In the eighth Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to two Na1+, one Cd2+, and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.79 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a hexagonal planar geometry to four Na1+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and three Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Cd2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cd2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Cd2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Cd2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Cd2+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to three Na1+ and one Cd2+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to seven Na1+ and one Cd2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-675693
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; Na2CdO2; Cd-Na-O
OSTI Identifier:
1282805
DOI:
https://doi.org/10.17188/1282805

Citation Formats

The Materials Project. Materials Data on Na2CdO2 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1282805.
The Materials Project. Materials Data on Na2CdO2 by Materials Project. United States. doi:https://doi.org/10.17188/1282805
The Materials Project. 2013. "Materials Data on Na2CdO2 by Materials Project". United States. doi:https://doi.org/10.17188/1282805. https://www.osti.gov/servlets/purl/1282805. Pub date:Mon Nov 11 00:00:00 EST 2013
@article{osti_1282805,
title = {Materials Data on Na2CdO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2CdO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+, one Cd2+, and three O2- atoms. The Na–Na bond length is 2.53 Å. The Na–Cd bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.15–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Cd2+ and three O2- atoms. There are one shorter (2.45 Å) and one longer (2.59 Å) Na–Cd bond lengths. There are a spread of Na–O bond distances ranging from 1.98–2.51 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cd2+ and three O2- atoms. The Na–Cd bond length is 2.11 Å. There are a spread of Na–O bond distances ranging from 1.68–2.19 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Na1+, one Cd2+, and four O2- atoms. There are one shorter (2.10 Å) and one longer (2.59 Å) Na–Na bond lengths. The Na–Cd bond length is 2.22 Å. There are a spread of Na–O bond distances ranging from 2.22–2.74 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.45 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three Na1+ and four O2- atoms. The Na–Na bond length is 2.50 Å. There are a spread of Na–O bond distances ranging from 2.46–3.01 Å. In the seventh Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. There are one shorter (2.53 Å) and one longer (2.64 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.48 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the tenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one Cd2+ and four O2- atoms. The Na–Cd bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.05–2.40 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one Cd2+ and four O2- atoms. The Na–Cd bond length is 2.35 Å. There are a spread of Na–O bond distances ranging from 1.93–2.52 Å. In the twelfth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.65–2.34 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.38 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Na1+ and three O2- atoms. The Na–Na bond length is 2.42 Å. There are a spread of Na–O bond distances ranging from 2.57–2.79 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one Na1+, two Cd2+, and four O2- atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Na–Cd bond lengths. There are a spread of Na–O bond distances ranging from 2.50–2.88 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cd2+ and two O2- atoms. The Na–Cd bond length is 2.16 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Na–O bond lengths. There are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to three Na1+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.45 Å. In the second Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 1.79–2.45 Å. In the third Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.43 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to three Na1+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.11–2.69 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Cd–O bond distances ranging from 1.76–2.03 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to one Na1+, two Cd2+, and four O2- atoms. There are one shorter (2.38 Å) and one longer (2.52 Å) Cd–Cd bond lengths. There are a spread of Cd–O bond distances ranging from 2.25–2.48 Å. In the seventh Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to one Cd2+ and four O2- atoms. There are a spread of Cd–O bond distances ranging from 1.81–2.56 Å. In the eighth Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to two Na1+, one Cd2+, and four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.79 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a hexagonal planar geometry to four Na1+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and three Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Cd2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cd2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Cd2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Cd2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Cd2+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cd2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to three Na1+ and one Cd2+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to seven Na1+ and one Cd2+ atom.},
doi = {10.17188/1282805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {11}
}