DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ce9(Ni13P6)2 by Materials Project

Abstract

Ce9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.98–3.14 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Ce–Ni bond distances ranging from 3.00–3.13 Å. All Ce–P bond lengths are 2.97 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–3.17 Å. All Ce–P bond lengths are 3.09 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.40 Å. In the second Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, corner, and face-sharingmore » NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three Ce, one Ni, and three P atoms. The Ni–Ni bond length is 2.49 Å. There are one shorter (2.24 Å) and two longer (2.35 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce and eight Ni atoms. There are two shorter (2.44 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Ce, four equivalent Ni, and one P atom. The Ni–P bond length is 2.17 Å. In the sixth Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, corner, and face-sharing NiCe4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to six Ce, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.25 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-649704
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; Ce9(Ni13P6)2; Ce-Ni-P
OSTI Identifier:
1280911
DOI:
https://doi.org/10.17188/1280911

Citation Formats

The Materials Project. Materials Data on Ce9(Ni13P6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280911.
The Materials Project. Materials Data on Ce9(Ni13P6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1280911
The Materials Project. 2020. "Materials Data on Ce9(Ni13P6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1280911. https://www.osti.gov/servlets/purl/1280911. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1280911,
title = {Materials Data on Ce9(Ni13P6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.98–3.14 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Ce–Ni bond distances ranging from 3.00–3.13 Å. All Ce–P bond lengths are 2.97 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–3.17 Å. All Ce–P bond lengths are 3.09 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.40 Å. In the second Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, corner, and face-sharing NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three Ce, one Ni, and three P atoms. The Ni–Ni bond length is 2.49 Å. There are one shorter (2.24 Å) and two longer (2.35 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce and eight Ni atoms. There are two shorter (2.44 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Ce, four equivalent Ni, and one P atom. The Ni–P bond length is 2.17 Å. In the sixth Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, corner, and face-sharing NiCe4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to six Ce, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.25 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms.},
doi = {10.17188/1280911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}