Materials Data on Co(SiP)3 by Materials Project

doi:10.17188/1203474

Title: Materials Data on Co(SiP)3 by Materials Project

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Abstract

CoSi3P3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.21–2.36 Å. In the second Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. All Co–Si bond lengths are 2.25 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are a spread of Si–P bond distances ranging from 2.31–2.36 Å. In the second Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded in a 4-coordinate geometry to two equivalent Co3+ and two P3+ atoms. There are one shorter (2.29 Å) and one longer (2.40 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There aremore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-29187

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; Co(SiP)3; Co-P-Si

OSTI Identifier:: 1203474

DOI:: https://doi.org/10.17188/1203474

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                    The Materials Project. Materials Data on Co(SiP)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203474.

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                    The Materials Project. Materials Data on Co(SiP)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203474

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                    The Materials Project. 2020.  
"Materials Data on Co(SiP)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203474.  https://www.osti.gov/servlets/purl/1203474. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1203474,

  title        = {Materials Data on Co(SiP)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoSi3P3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.21–2.36 Å. In the second Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. All Co–Si bond lengths are 2.25 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are a spread of Si–P bond distances ranging from 2.31–2.36 Å. In the second Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded in a 4-coordinate geometry to two equivalent Co3+ and two P3+ atoms. There are one shorter (2.29 Å) and one longer (2.40 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are a spread of Si–P bond distances ranging from 2.27–2.34 Å. In the fifth Si4- site, Si4- is bonded to four P3+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.29 Å. In the sixth Si4- site, Si4- is bonded in a distorted rectangular see-saw-like geometry to one Co3+ and three P3+ atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. There are six inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P3+ site, P3+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the fourth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the fifth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the sixth P3+ site, P3+ is bonded in an L-shaped geometry to two Si4- atoms.},

  doi          = {10.17188/1203474},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203474

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