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Title: Materials Data on U2Cr30P19 by Materials Project

Abstract

U2Cr30P19 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six equivalent Cr and six equivalent P atoms to form distorted UCr6P6 cuboctahedra that share edges with six equivalent CrU2P4 tetrahedra and faces with two equivalent UCr6P6 cuboctahedra. All U–Cr bond lengths are 2.97 Å. All U–P bond lengths are 2.83 Å. In the second U site, U is bonded to six equivalent Cr and six equivalent P atoms to form distorted UCr6P6 cuboctahedra that share edges with six equivalent CrU2P4 tetrahedra and faces with two equivalent UCr6P6 cuboctahedra. All U–Cr bond lengths are 2.98 Å. All U–P bond lengths are 2.83 Å. There are ten inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with two equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.30–2.35 Å. In the second Cr site, Cr is bonded in a 5-coordinate geometry to fivemore » P atoms. There are a spread of Cr–P bond distances ranging from 2.37–2.42 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.41 Å. In the fourth Cr site, Cr is bonded to four P atoms to form distorted corner-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.28–2.34 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.47–2.50 Å. In the sixth Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with two equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.30–2.35 Å. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.37–2.43 Å. In the eighth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.38–2.42 Å. In the ninth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.39 Å. In the tenth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.39 Å) and one longer (2.46 Å) Cr–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh P site, P is bonded in a 8-coordinate geometry to eight Cr atoms.« less

Publication Date:
Other Number(s):
mp-21819
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; U2Cr30P19; Cr-P-U
OSTI Identifier:
1197178
DOI:
https://doi.org/10.17188/1197178

Citation Formats

The Materials Project. Materials Data on U2Cr30P19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197178.
The Materials Project. Materials Data on U2Cr30P19 by Materials Project. United States. doi:https://doi.org/10.17188/1197178
The Materials Project. 2020. "Materials Data on U2Cr30P19 by Materials Project". United States. doi:https://doi.org/10.17188/1197178. https://www.osti.gov/servlets/purl/1197178. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1197178,
title = {Materials Data on U2Cr30P19 by Materials Project},
author = {The Materials Project},
abstractNote = {U2Cr30P19 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six equivalent Cr and six equivalent P atoms to form distorted UCr6P6 cuboctahedra that share edges with six equivalent CrU2P4 tetrahedra and faces with two equivalent UCr6P6 cuboctahedra. All U–Cr bond lengths are 2.97 Å. All U–P bond lengths are 2.83 Å. In the second U site, U is bonded to six equivalent Cr and six equivalent P atoms to form distorted UCr6P6 cuboctahedra that share edges with six equivalent CrU2P4 tetrahedra and faces with two equivalent UCr6P6 cuboctahedra. All U–Cr bond lengths are 2.98 Å. All U–P bond lengths are 2.83 Å. There are ten inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with two equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.30–2.35 Å. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.37–2.42 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.41 Å. In the fourth Cr site, Cr is bonded to four P atoms to form distorted corner-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.28–2.34 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.47–2.50 Å. In the sixth Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with two equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.30–2.35 Å. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.37–2.43 Å. In the eighth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.38–2.42 Å. In the ninth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.39 Å. In the tenth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.39 Å) and one longer (2.46 Å) Cr–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh P site, P is bonded in a 8-coordinate geometry to eight Cr atoms.},
doi = {10.17188/1197178},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}