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Title: Materials Data on Nd2P3Au by Materials Project

Abstract

Nd2AuP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Nd–P bond distances ranging from 2.86–3.34 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Nd–P bond distances ranging from 2.88–3.05 Å. Au3+ is bonded to four P3- atoms to form AuP4 tetrahedra that share corners with two equivalent PNd5P octahedra and corners with four equivalent AuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Au–P bond distances ranging from 2.49–2.76 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Nd3+ and two equivalent Au3+ atoms to form PNd4Au2 octahedra that share corners with five equivalent PNd5P octahedra and edges with seven PNd4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–65°. In the second P3- site, P3- is bonded to five Nd3+ and one P3- atom to form distorted PNd5P octahedra that share corners with five equivalent PNd4Au2 octahedra, corners with two equivalentmore » AuP4 tetrahedra, and edges with seven PNd4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–65°. The P–P bond length is 2.20 Å. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Nd3+, two equivalent Au3+, and one P3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-29972
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; Nd2P3Au; Au-Nd-P
OSTI Identifier:
1204398
DOI:
https://doi.org/10.17188/1204398

Citation Formats

The Materials Project. Materials Data on Nd2P3Au by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204398.
The Materials Project. Materials Data on Nd2P3Au by Materials Project. United States. doi:https://doi.org/10.17188/1204398
The Materials Project. 2020. "Materials Data on Nd2P3Au by Materials Project". United States. doi:https://doi.org/10.17188/1204398. https://www.osti.gov/servlets/purl/1204398. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1204398,
title = {Materials Data on Nd2P3Au by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2AuP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Nd–P bond distances ranging from 2.86–3.34 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Nd–P bond distances ranging from 2.88–3.05 Å. Au3+ is bonded to four P3- atoms to form AuP4 tetrahedra that share corners with two equivalent PNd5P octahedra and corners with four equivalent AuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Au–P bond distances ranging from 2.49–2.76 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Nd3+ and two equivalent Au3+ atoms to form PNd4Au2 octahedra that share corners with five equivalent PNd5P octahedra and edges with seven PNd4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–65°. In the second P3- site, P3- is bonded to five Nd3+ and one P3- atom to form distorted PNd5P octahedra that share corners with five equivalent PNd4Au2 octahedra, corners with two equivalent AuP4 tetrahedra, and edges with seven PNd4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–65°. The P–P bond length is 2.20 Å. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Nd3+, two equivalent Au3+, and one P3- atom.},
doi = {10.17188/1204398},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}