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Title: Materials Data on Pr2Ni7P4 by Materials Project

Abstract

Pr2Ni7P4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eleven Ni and five P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.33 Å. There are a spread of Pr–P bond distances ranging from 2.98–3.07 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eleven Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.32 Å. There are a spread of Pr–P bond distances ranging from 2.92–2.97 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr and three P atoms. There are one shorter (2.16 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.33–2.54 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two Pr and three P atoms. There are one shortermore » (2.15 Å) and two longer (2.32 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.40 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three Pr and three P atoms. There are one shorter (2.18 Å) and two longer (2.33 Å) Ni–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Pr and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-505805
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; Pr2Ni7P4; Ni-P-Pr
OSTI Identifier:
1262768
DOI:
https://doi.org/10.17188/1262768

Citation Formats

The Materials Project. Materials Data on Pr2Ni7P4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262768.
The Materials Project. Materials Data on Pr2Ni7P4 by Materials Project. United States. doi:https://doi.org/10.17188/1262768
The Materials Project. 2020. "Materials Data on Pr2Ni7P4 by Materials Project". United States. doi:https://doi.org/10.17188/1262768. https://www.osti.gov/servlets/purl/1262768. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1262768,
title = {Materials Data on Pr2Ni7P4 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2Ni7P4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eleven Ni and five P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.33 Å. There are a spread of Pr–P bond distances ranging from 2.98–3.07 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eleven Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.32 Å. There are a spread of Pr–P bond distances ranging from 2.92–2.97 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr and three P atoms. There are one shorter (2.16 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.33–2.54 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two Pr and three P atoms. There are one shorter (2.15 Å) and two longer (2.32 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.40 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three Pr and three P atoms. There are one shorter (2.18 Å) and two longer (2.33 Å) Ni–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Pr and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms.},
doi = {10.17188/1262768},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}