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Title: Materials Data on CsPr9Nb(Br5N2)3 by Materials Project

Abstract

CsPr9Nb(N2Br5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are three shorter (3.77 Å) and six longer (3.79 Å) Cs–Br bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. Both Pr–N bond lengths are 2.30 Å. There are a spread of Pr–Br bond distances ranging from 3.12–3.40 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 3.04–3.28 Å. Nb5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent N3- atoms. All Nb–N bond lengths are 2.15 Å. N3- is bonded to three Pr3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing NPr3Nb trigonal pyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- ismore » bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-568707
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; CsPr9Nb(Br5N2)3; Br-Cs-N-Nb-Pr
OSTI Identifier:
1274653
DOI:
https://doi.org/10.17188/1274653

Citation Formats

The Materials Project. Materials Data on CsPr9Nb(Br5N2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274653.
The Materials Project. Materials Data on CsPr9Nb(Br5N2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1274653
The Materials Project. 2020. "Materials Data on CsPr9Nb(Br5N2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1274653. https://www.osti.gov/servlets/purl/1274653. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274653,
title = {Materials Data on CsPr9Nb(Br5N2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsPr9Nb(N2Br5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are three shorter (3.77 Å) and six longer (3.79 Å) Cs–Br bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. Both Pr–N bond lengths are 2.30 Å. There are a spread of Pr–Br bond distances ranging from 3.12–3.40 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 3.04–3.28 Å. Nb5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent N3- atoms. All Nb–N bond lengths are 2.15 Å. N3- is bonded to three Pr3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing NPr3Nb trigonal pyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms.},
doi = {10.17188/1274653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}