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Title: Materials Data on PrCo8P5 by Materials Project

Abstract

PrCo8P5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight P3- atoms. There are four shorter (3.07 Å) and four longer (3.13 Å) Pr–P bond lengths. There are five inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent CoP5 square pyramids, corners with seven CoP4 tetrahedra, edges with three equivalent CoP5 square pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.14–2.23 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form CoP4 tetrahedra that share a cornercorner with one CoP5 square pyramid, corners with six CoP4 tetrahedra, edges with two equivalent CoP5 square pyramids, and edges with two equivalent CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.24 Å. In the third Co+1.50+ site, Co+1.50+ is bonded to five P3- atoms to form distorted CoP5 square pyramids that share corners with two equivalent CoP5 square pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent CoP5 square pyramids, and edges with six CoP4more » tetrahedra. There are a spread of Co–P bond distances ranging from 2.19–2.49 Å. In the fourth Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.16 Å) and four longer (2.30 Å) Co–P bond lengths. In the fifth Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP5 square pyramids, corners with six CoP4 tetrahedra, edges with two equivalent CoP5 square pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.31 Å) Co–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Pr3+ and six Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Co+1.50+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1193900
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; PrCo8P5; Co-P-Pr
OSTI Identifier:
1715174
DOI:
https://doi.org/10.17188/1715174

Citation Formats

The Materials Project. Materials Data on PrCo8P5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1715174.
The Materials Project. Materials Data on PrCo8P5 by Materials Project. United States. doi:https://doi.org/10.17188/1715174
The Materials Project. 2019. "Materials Data on PrCo8P5 by Materials Project". United States. doi:https://doi.org/10.17188/1715174. https://www.osti.gov/servlets/purl/1715174. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1715174,
title = {Materials Data on PrCo8P5 by Materials Project},
author = {The Materials Project},
abstractNote = {PrCo8P5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight P3- atoms. There are four shorter (3.07 Å) and four longer (3.13 Å) Pr–P bond lengths. There are five inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent CoP5 square pyramids, corners with seven CoP4 tetrahedra, edges with three equivalent CoP5 square pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.14–2.23 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form CoP4 tetrahedra that share a cornercorner with one CoP5 square pyramid, corners with six CoP4 tetrahedra, edges with two equivalent CoP5 square pyramids, and edges with two equivalent CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.24 Å. In the third Co+1.50+ site, Co+1.50+ is bonded to five P3- atoms to form distorted CoP5 square pyramids that share corners with two equivalent CoP5 square pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent CoP5 square pyramids, and edges with six CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.19–2.49 Å. In the fourth Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.16 Å) and four longer (2.30 Å) Co–P bond lengths. In the fifth Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP5 square pyramids, corners with six CoP4 tetrahedra, edges with two equivalent CoP5 square pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.31 Å) Co–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Pr3+ and six Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Co+1.50+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.},
doi = {10.17188/1715174},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}