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Title: Materials Data on Na2NdN5O16 by Materials Project

Abstract

Na2NdN5O16 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.82 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.81 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.96 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve O atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.58–2.74 Å. In the second Nd site, Nd is bonded to twelve O atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.58–2.69 Å. In the third Nd site, Ndmore » is bonded to twelve O atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.78 Å. There are ten inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the fifth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the sixth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the seventh N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the eighth N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the ninth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the tenth N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two Na and one N atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one N atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Nd, and one N atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Nd and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Nd and one N atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Na atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one Nd and one N atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one N atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na and one N atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Nd, and one N atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Na and one N atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one N atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one N atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Na and one N atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one N atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to two Na and one N atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom.« less

Publication Date:
Other Number(s):
mp-1205256
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; Na2NdN5O16; N-Na-Nd-O
OSTI Identifier:
1656404
DOI:
https://doi.org/10.17188/1656404

Citation Formats

The Materials Project. Materials Data on Na2NdN5O16 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1656404.
The Materials Project. Materials Data on Na2NdN5O16 by Materials Project. United States. doi:https://doi.org/10.17188/1656404
The Materials Project. 2019. "Materials Data on Na2NdN5O16 by Materials Project". United States. doi:https://doi.org/10.17188/1656404. https://www.osti.gov/servlets/purl/1656404. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1656404,
title = {Materials Data on Na2NdN5O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2NdN5O16 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.82 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.81 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.96 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve O atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.58–2.74 Å. In the second Nd site, Nd is bonded to twelve O atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.58–2.69 Å. In the third Nd site, Nd is bonded to twelve O atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.78 Å. There are ten inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the fifth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the sixth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the seventh N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the eighth N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the ninth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the tenth N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two Na and one N atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one N atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Nd, and one N atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Nd and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Nd and one N atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Na atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one Nd and one N atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one N atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na and one N atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Nd, and one N atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Na and one N atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one N atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one N atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Na and one N atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one N atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to two Na and one N atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one N atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom.},
doi = {10.17188/1656404},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}