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Title: Materials Data on Mg(Co3P2)2 by Materials Project

Abstract

Mg(Co3P2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent P3- atoms to form distorted MgP6 pentagonal pyramids that share corners with twelve equivalent CoP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, edges with six equivalent CoP5 trigonal bipyramids, and faces with two equivalent MgP6 pentagonal pyramids. All Mg–P bond lengths are 2.71 Å. There are two inequivalent Co+1.67+ sites. In the first Co+1.67+ site, Co+1.67+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent MgP6 pentagonal pyramids, edges with two equivalent CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are two shorter (2.20 Å) and two longer (2.27 Å) Co–P bond lengths. In the second Co+1.67+ site, Co+1.67+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four equivalent MgP6 pentagonal pyramids, corners with six equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent MgP6 pentagonal pyramids, edges with four equivalent CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are one shortermore » (2.29 Å) and four longer (2.31 Å) Co–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Mg2+ and six Co+1.67+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.67+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-10924
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; Mg(Co3P2)2; Co-Mg-P
OSTI Identifier:
1187464
DOI:
10.17188/1187464

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mg(Co3P2)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1187464.
Persson, Kristin, & Project, Materials. Materials Data on Mg(Co3P2)2 by Materials Project. United States. doi:10.17188/1187464.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Mg(Co3P2)2 by Materials Project". United States. doi:10.17188/1187464. https://www.osti.gov/servlets/purl/1187464. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1187464,
title = {Materials Data on Mg(Co3P2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mg(Co3P2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent P3- atoms to form distorted MgP6 pentagonal pyramids that share corners with twelve equivalent CoP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, edges with six equivalent CoP5 trigonal bipyramids, and faces with two equivalent MgP6 pentagonal pyramids. All Mg–P bond lengths are 2.71 Å. There are two inequivalent Co+1.67+ sites. In the first Co+1.67+ site, Co+1.67+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent MgP6 pentagonal pyramids, edges with two equivalent CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are two shorter (2.20 Å) and two longer (2.27 Å) Co–P bond lengths. In the second Co+1.67+ site, Co+1.67+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four equivalent MgP6 pentagonal pyramids, corners with six equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent MgP6 pentagonal pyramids, edges with four equivalent CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are one shorter (2.29 Å) and four longer (2.31 Å) Co–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Mg2+ and six Co+1.67+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.67+ atoms.},
doi = {10.17188/1187464},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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