Materials Data on ScCo5P3 by Materials Project

doi:10.17188/1730543

Title: Materials Data on ScCo5P3 by Materials Project

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Abstract

ScCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to six P3- atoms to form distorted ScP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent ScP6 pentagonal pyramids. There are a spread of Sc–P bond distances ranging from 2.72–2.78 Å. There are five inequivalent Co+1.40+ sites. In the first Co+1.40+ site, Co+1.40+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.21–2.57 Å. In the second Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent ScP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.31 Å) Co–P bond lengths. In the third Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent ScP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances rangingmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1195823

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; ScCo5P3; Co-P-Sc

OSTI Identifier:: 1730543

DOI:: https://doi.org/10.17188/1730543

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                    The Materials Project. Materials Data on ScCo5P3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1730543.

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                    The Materials Project. Materials Data on ScCo5P3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730543

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                    The Materials Project. 2019.  
"Materials Data on ScCo5P3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730543.  https://www.osti.gov/servlets/purl/1730543. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1730543,

  title        = {Materials Data on ScCo5P3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to six P3- atoms to form distorted ScP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent ScP6 pentagonal pyramids. There are a spread of Sc–P bond distances ranging from 2.72–2.78 Å. There are five inequivalent Co+1.40+ sites. In the first Co+1.40+ site, Co+1.40+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.21–2.57 Å. In the second Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent ScP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.31 Å) Co–P bond lengths. In the third Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent ScP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.13–2.31 Å. In the fourth Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent ScP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.22–2.29 Å. In the fifth Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent ScP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one ScP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.20 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Co+1.40+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Co+1.40+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Co+1.40+ atoms.},

  doi          = {10.17188/1730543},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1730543

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