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Title: Materials Data on Mg2Co12P7 by Materials Project

Abstract

Mg2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent P3- atoms to form distorted MgP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with twelve CoP4 tetrahedra, and faces with two equivalent MgP6 pentagonal pyramids. All Mg–P bond lengths are 2.79 Å. In the second Mg2+ site, Mg2+ is bonded to six equivalent P3- atoms to form distorted MgP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent CoP5 trigonal bipyramids, and faces with two equivalent MgP6 pentagonal pyramids. All Mg–P bond lengths are 2.78 Å. There are four inequivalent Co+1.42+ sites. In the first Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent MgP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with three MgP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bondmore » distances ranging from 2.18–2.28 Å. In the second Co+1.42+ site, Co+1.42+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four MgP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one MgP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.24–2.55 Å. In the third Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four MgP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one MgP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.14–2.22 Å. In the fourth Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent MgP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three MgP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.19–2.29 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Mg2+ and seven Co+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Mg2+ and seven Co+1.42+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.42+ atoms.« less

Publication Date:
Other Number(s):
mp-10922
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; Mg2Co12P7; Co-Mg-P
OSTI Identifier:
1187462
DOI:
https://doi.org/10.17188/1187462

Citation Formats

The Materials Project. Materials Data on Mg2Co12P7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187462.
The Materials Project. Materials Data on Mg2Co12P7 by Materials Project. United States. doi:https://doi.org/10.17188/1187462
The Materials Project. 2020. "Materials Data on Mg2Co12P7 by Materials Project". United States. doi:https://doi.org/10.17188/1187462. https://www.osti.gov/servlets/purl/1187462. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1187462,
title = {Materials Data on Mg2Co12P7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent P3- atoms to form distorted MgP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with twelve CoP4 tetrahedra, and faces with two equivalent MgP6 pentagonal pyramids. All Mg–P bond lengths are 2.79 Å. In the second Mg2+ site, Mg2+ is bonded to six equivalent P3- atoms to form distorted MgP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent CoP5 trigonal bipyramids, and faces with two equivalent MgP6 pentagonal pyramids. All Mg–P bond lengths are 2.78 Å. There are four inequivalent Co+1.42+ sites. In the first Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent MgP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with three MgP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.18–2.28 Å. In the second Co+1.42+ site, Co+1.42+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four MgP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one MgP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.24–2.55 Å. In the third Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four MgP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one MgP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.14–2.22 Å. In the fourth Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent MgP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three MgP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.19–2.29 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Mg2+ and seven Co+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Mg2+ and seven Co+1.42+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.42+ atoms.},
doi = {10.17188/1187462},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}