Materials Data on NaAlSe2 by Materials Project

doi:10.17188/1192312

Title: Materials Data on NaAlSe2 by Materials Project

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Abstract

NaAlSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 pentagonal pyramids that share corners with ten AlSe4 tetrahedra, edges with two equivalent NaSe6 pentagonal pyramids, an edgeedge with one AlSe4 tetrahedra, and faces with three NaSe6 pentagonal pyramids. There are a spread of Na–Se bond distances ranging from 3.02–3.21 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 pentagonal pyramids that share corners with four equivalent NaSe6 pentagonal pyramids, corners with six AlSe4 tetrahedra, edges with two equivalent NaSe6 pentagonal pyramids, edges with three AlSe4 tetrahedra, and faces with two equivalent NaSe6 pentagonal pyramids. There are a spread of Na–Se bond distances ranging from 3.10–3.22 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with eight NaSe6 pentagonal pyramids, corners with four AlSe4 tetrahedra, and edges with two NaSe6 pentagonal pyramids. There are one shorter (2.40 Å) and three longer (2.41 Å) Al–Se bond lengths. In the second Al3+ site,more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-17060

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; NaAlSe2; Al-Na-Se

OSTI Identifier:: 1192312

DOI:: https://doi.org/10.17188/1192312

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                    The Materials Project. Materials Data on NaAlSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192312.

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                    The Materials Project. Materials Data on NaAlSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192312

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                    The Materials Project. 2020.  
"Materials Data on NaAlSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192312.  https://www.osti.gov/servlets/purl/1192312. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1192312,

  title        = {Materials Data on NaAlSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaAlSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 pentagonal pyramids that share corners with ten AlSe4 tetrahedra, edges with two equivalent NaSe6 pentagonal pyramids, an edgeedge with one AlSe4 tetrahedra, and faces with three NaSe6 pentagonal pyramids. There are a spread of Na–Se bond distances ranging from 3.02–3.21 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 pentagonal pyramids that share corners with four equivalent NaSe6 pentagonal pyramids, corners with six AlSe4 tetrahedra, edges with two equivalent NaSe6 pentagonal pyramids, edges with three AlSe4 tetrahedra, and faces with two equivalent NaSe6 pentagonal pyramids. There are a spread of Na–Se bond distances ranging from 3.10–3.22 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with eight NaSe6 pentagonal pyramids, corners with four AlSe4 tetrahedra, and edges with two NaSe6 pentagonal pyramids. There are one shorter (2.40 Å) and three longer (2.41 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with eight NaSe6 pentagonal pyramids, corners with four AlSe4 tetrahedra, and edges with two equivalent NaSe6 pentagonal pyramids. There are one shorter (2.40 Å) and three longer (2.41 Å) Al–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Al3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Na1+ and two Al3+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Al3+ atoms.},

  doi          = {10.17188/1192312},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192312

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