Materials Data on NaHfCuSe3 by Materials Project

doi:10.17188/1262541

Title: Materials Data on NaHfCuSe3 by Materials Project

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Abstract

NaHfCuSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.02–3.47 Å. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share a cornercorner with one CuSe4 tetrahedra, edges with four equivalent HfSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Hf–Se bond distances ranging from 2.61–2.79 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one HfSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, edges with two equivalent HfSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cu–Se bond distances ranging from 2.44–2.55 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three equivalent Hf4+ atoms to form distorted edge-sharing SeNa2Hf3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Hf4+, and three equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinatemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-505448

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; NaHfCuSe3; Cu-Hf-Na-Se

OSTI Identifier:: 1262541

DOI:: https://doi.org/10.17188/1262541

Citation Formats


                    The Materials Project. Materials Data on NaHfCuSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262541.

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                    The Materials Project. Materials Data on NaHfCuSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262541

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                    The Materials Project. 2020.  
"Materials Data on NaHfCuSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262541.  https://www.osti.gov/servlets/purl/1262541. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1262541,

  title        = {Materials Data on NaHfCuSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaHfCuSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.02–3.47 Å. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share a cornercorner with one CuSe4 tetrahedra, edges with four equivalent HfSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Hf–Se bond distances ranging from 2.61–2.79 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one HfSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, edges with two equivalent HfSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cu–Se bond distances ranging from 2.44–2.55 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three equivalent Hf4+ atoms to form distorted edge-sharing SeNa2Hf3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Hf4+, and three equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Hf4+, and one Cu1+ atom.},

  doi          = {10.17188/1262541},

  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/10.17188/1262541

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