Materials Data on K2NbS7 by Materials Project

doi:10.17188/1276598

Title: Materials Data on K2NbS7 by Materials Project

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Abstract

K2NbS7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.18–3.67 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.29–3.74 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.29–3.92 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.25–3.39 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 7-coordinate geometry to seven S+0.86- atoms. There are a spread of Nb–S bond distances ranging from 2.22–2.98 Å. In the second Nb4+ site, Nb4+ is bonded in a 7-coordinate geometry to seven S+0.86- atoms. There are a spread of Nb–S bond distances ranging from 2.24–2.99 Å. There are fourteen inequivalent S+0.86- sites. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-30

Other Number(s):: mp-574909

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; K2NbS7; K-Nb-S

OSTI Identifier:: 1276598

DOI:: https://doi.org/10.17188/1276598

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                    The Materials Project. Materials Data on K2NbS7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276598.

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                    The Materials Project. Materials Data on K2NbS7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276598

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                    The Materials Project. 2020.  
"Materials Data on K2NbS7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276598.  https://www.osti.gov/servlets/purl/1276598. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1276598,

  title        = {Materials Data on K2NbS7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2NbS7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.18–3.67 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.29–3.74 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.29–3.92 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S+0.86- atoms. There are a spread of K–S bond distances ranging from 3.25–3.39 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 7-coordinate geometry to seven S+0.86- atoms. There are a spread of Nb–S bond distances ranging from 2.22–2.98 Å. In the second Nb4+ site, Nb4+ is bonded in a 7-coordinate geometry to seven S+0.86- atoms. There are a spread of Nb–S bond distances ranging from 2.24–2.99 Å. There are fourteen inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in a 1-coordinate geometry to two K1+, two Nb4+, and one S+0.86- atom. The S–S bond length is 2.09 Å. In the second S+0.86- site, S+0.86- is bonded in a 5-coordinate geometry to two K1+, two Nb4+, and one S+0.86- atom. The S–S bond length is 2.08 Å. In the third S+0.86- site, S+0.86- is bonded in a 5-coordinate geometry to three K1+, one Nb4+, and one S+0.86- atom. The S–S bond length is 2.08 Å. In the fourth S+0.86- site, S+0.86- is bonded in a 1-coordinate geometry to two K1+ and two Nb4+ atoms. In the fifth S+0.86- site, S+0.86- is bonded in a 1-coordinate geometry to three K1+, one Nb4+, and one S+0.86- atom. In the sixth S+0.86- site, S+0.86- is bonded in a 4-coordinate geometry to two K1+, one Nb4+, and one S+0.86- atom. In the seventh S+0.86- site, S+0.86- is bonded in a distorted single-bond geometry to two K1+ and one Nb4+ atom. In the eighth S+0.86- site, S+0.86- is bonded in a 1-coordinate geometry to three K1+, one Nb4+, and one S+0.86- atom. In the ninth S+0.86- site, S+0.86- is bonded in a 1-coordinate geometry to three K1+ and one Nb4+ atom. In the tenth S+0.86- site, S+0.86- is bonded in a 4-coordinate geometry to two K1+, one Nb4+, and one S+0.86- atom. The S–S bond length is 2.09 Å. In the eleventh S+0.86- site, S+0.86- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two S+0.86- atoms. The S–S bond length is 2.07 Å. In the twelfth S+0.86- site, S+0.86- is bonded in a distorted single-bond geometry to four K1+ and one Nb4+ atom. In the thirteenth S+0.86- site, S+0.86- is bonded in a 3-coordinate geometry to one K1+ and two S+0.86- atoms. The S–S bond length is 2.06 Å. In the fourteenth S+0.86- site, S+0.86- is bonded to four K1+ and one S+0.86- atom to form a mixture of distorted corner and edge-sharing SK4S trigonal bipyramids.},

  doi          = {10.17188/1276598},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1276598

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