Materials Data on NaNb2PS10 by Materials Project

doi:10.17188/1269839

Title: Materials Data on NaNb2PS10 by Materials Project

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Abstract

NaNb2PS10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaNb2PS10 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 7-coordinate geometry to seven S+1.60- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.35 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.68 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.09 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-557436

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; NaNb2PS10; Na-Nb-P-S

OSTI Identifier:: 1269839

DOI:: https://doi.org/10.17188/1269839

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                    The Materials Project. Materials Data on NaNb2PS10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269839.

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                    The Materials Project. Materials Data on NaNb2PS10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269839

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                    The Materials Project. 2020.  
"Materials Data on NaNb2PS10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269839.  https://www.osti.gov/servlets/purl/1269839. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269839,

  title        = {Materials Data on NaNb2PS10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaNb2PS10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaNb2PS10 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 7-coordinate geometry to seven S+1.60- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.35 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.68 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.09 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fifth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the sixth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one S+1.60- atom. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom.},

  doi          = {10.17188/1269839},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269839

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