Materials Data on K4Nb2S11 by Materials Project

doi:10.17188/1191038

Title: Materials Data on K4Nb2S11 by Materials Project

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Abstract

K4Nb2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.09–3.67 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.30–3.60 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.72 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.86 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.87 Å. There are eleven inequivalent S+1.27- sites. In themore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-15148

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; K4Nb2S11; K-Nb-S

OSTI Identifier:: 1191038

DOI:: https://doi.org/10.17188/1191038

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                    The Materials Project. Materials Data on K4Nb2S11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191038.

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                    The Materials Project. Materials Data on K4Nb2S11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191038

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                    The Materials Project. 2020.  
"Materials Data on K4Nb2S11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191038.  https://www.osti.gov/servlets/purl/1191038. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1191038,

  title        = {Materials Data on K4Nb2S11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K4Nb2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.09–3.67 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.30–3.60 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.72 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.86 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.87 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four K1+, one Nb5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.27- atom. In the fifth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.27- atom. In the sixth S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Nb5+ atom. In the seventh S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+ and two Nb5+ atoms. In the eighth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two K1+, two Nb5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the ninth S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Nb5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a distorted trigonal bipyramidal geometry to three K1+, one Nb5+, and one S+1.27- atom.},

  doi          = {10.17188/1191038},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1191038

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