Materials Data on K3Mo4H6O16F by Materials Project

doi:10.17188/1288196

Title: Materials Data on K3Mo4H6O16F by Materials Project

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Abstract

K3Mo4H6O16F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one H1+, nine O2-, and one F1- atom. The K–H bond length is 2.99 Å. There are a spread of K–O bond distances ranging from 2.82–3.39 Å. The K–F bond length is 2.60 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.65 Å) and one longer (2.75 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.73 Å. There are a spread of K–O bond distances ranging from 2.74–3.11 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.47 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Mo–O bond distances ranging from 1.74–2.30 Å. The Mo–Fmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-744188

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; K3Mo4H6O16F; F-H-K-Mo-O

OSTI Identifier:: 1288196

DOI:: https://doi.org/10.17188/1288196

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                    The Materials Project. Materials Data on K3Mo4H6O16F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288196.

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                    The Materials Project. Materials Data on K3Mo4H6O16F by Materials Project.  United States.  doi:https://doi.org/10.17188/1288196

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                    The Materials Project. 2020.  
"Materials Data on K3Mo4H6O16F by Materials Project".  United States.  doi:https://doi.org/10.17188/1288196.  https://www.osti.gov/servlets/purl/1288196. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288196,

  title        = {Materials Data on K3Mo4H6O16F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Mo4H6O16F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one H1+, nine O2-, and one F1- atom. The K–H bond length is 2.99 Å. There are a spread of K–O bond distances ranging from 2.82–3.39 Å. The K–F bond length is 2.60 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.65 Å) and one longer (2.75 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.73 Å. There are a spread of K–O bond distances ranging from 2.74–3.11 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.47 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Mo–O bond distances ranging from 1.74–2.30 Å. The Mo–F bond length is 1.96 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.45 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.32 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and three Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom.},

  doi          = {10.17188/1288196},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288196

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