Materials Data on Cu7PSe6 by Materials Project

doi:10.17188/1204274

Title: Materials Data on Cu7PSe6 by Materials Project

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Abstract

Cu7PSe6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.64 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.84 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent PSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.59 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.61 Å. In the sixth Cu1+ site, Cu1+ is bonded in a bent 150 degrees geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) Cu–Se bond lengths. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-29823

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; Cu7PSe6; Cu-P-Se

OSTI Identifier:: 1204274

DOI:: https://doi.org/10.17188/1204274

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                    The Materials Project. Materials Data on Cu7PSe6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204274.

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                    The Materials Project. Materials Data on Cu7PSe6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204274

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                    The Materials Project. 2020.  
"Materials Data on Cu7PSe6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204274.  https://www.osti.gov/servlets/purl/1204274. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204274,

  title        = {Materials Data on Cu7PSe6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu7PSe6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.64 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.84 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent PSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.59 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.61 Å. In the sixth Cu1+ site, Cu1+ is bonded in a bent 150 degrees geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.91 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.},

  doi          = {10.17188/1204274},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204274

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