Materials Data on NaPr4I7N2 by Materials Project
Abstract
NaPr4N2I7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.08–3.52 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.33 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.34 Å. There are a spread of Pr–I bond distances ranging from 3.15–3.42 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Pr–N bond lengths. There are a spread of Pr–I bond distances ranging from 3.24–3.76 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.36 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.73more »
- Publication Date:
- Other Number(s):
- mp-570548
- 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; NaPr4I7N2; I-N-Na-Pr
- OSTI Identifier:
- 1275769
- DOI:
- 10.17188/1275769
Citation Formats
The Materials Project. Materials Data on NaPr4I7N2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275769.
The Materials Project. Materials Data on NaPr4I7N2 by Materials Project. United States. doi:10.17188/1275769.
The Materials Project. 2020.
"Materials Data on NaPr4I7N2 by Materials Project". United States. doi:10.17188/1275769. https://www.osti.gov/servlets/purl/1275769. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1275769,
title = {Materials Data on NaPr4I7N2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaPr4N2I7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.08–3.52 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.33 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.34 Å. There are a spread of Pr–I bond distances ranging from 3.15–3.42 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Pr–N bond lengths. There are a spread of Pr–I bond distances ranging from 3.24–3.76 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.36 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form edge-sharing NPr4 tetrahedra. In the second N3- site, N3- is bonded to four Pr3+ atoms to form edge-sharing NPr4 tetrahedra. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Pr3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Pr3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Pr3+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Pr3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Pr3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Pr3+ atoms.},
doi = {10.17188/1275769},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}