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Title: Materials Data on ErCo5P3 by Materials Project

Abstract

ErCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six P3- atoms to form distorted ErP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent ErP6 pentagonal pyramids. There are a spread of Er–P bond distances ranging from 2.78–2.84 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.21–2.58 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent ErP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.28–2.31 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent ErP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.33more » Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent ErP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.26–2.30 Å. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent ErP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one ErP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.20+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1195740
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; ErCo5P3; Co-Er-P
OSTI Identifier:
1689790
DOI:
https://doi.org/10.17188/1689790

Citation Formats

The Materials Project. Materials Data on ErCo5P3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689790.
The Materials Project. Materials Data on ErCo5P3 by Materials Project. United States. doi:https://doi.org/10.17188/1689790
The Materials Project. 2020. "Materials Data on ErCo5P3 by Materials Project". United States. doi:https://doi.org/10.17188/1689790. https://www.osti.gov/servlets/purl/1689790. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1689790,
title = {Materials Data on ErCo5P3 by Materials Project},
author = {The Materials Project},
abstractNote = {ErCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six P3- atoms to form distorted ErP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent ErP6 pentagonal pyramids. There are a spread of Er–P bond distances ranging from 2.78–2.84 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.21–2.58 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent ErP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.28–2.31 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent ErP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.33 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent ErP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.26–2.30 Å. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent ErP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one ErP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.20+ atoms.},
doi = {10.17188/1689790},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}