Materials Data on KTcCl3 by Materials Project

doi:10.17188/1202525

Title: Materials Data on KTcCl3 by Materials Project

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Abstract

KTcCl3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.70 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.87 Å. There are two inequivalent Tc2+ sites. In the first Tc2+ site, Tc2+ is bonded in a 4-coordinate geometry to one Tc2+ and four Cl1- atoms. The Tc–Tc bond length is 2.10 Å. There are a spread of Tc–Cl bond distances ranging from 2.40–2.45 Å. In the second Tc2+ site, Tc2+ is bonded in a 4-coordinate geometry to one Tc2+ and four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.40–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Tc2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Tc2+ atom. In the third Cl1- site, Cl1- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-28408

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; KTcCl3; Cl-K-Tc

OSTI Identifier:: 1202525

DOI:: https://doi.org/10.17188/1202525

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                    The Materials Project. Materials Data on KTcCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202525.

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                    The Materials Project. Materials Data on KTcCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202525

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                    The Materials Project. 2020.  
"Materials Data on KTcCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202525.  https://www.osti.gov/servlets/purl/1202525. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1202525,

  title        = {Materials Data on KTcCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KTcCl3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.70 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.87 Å. There are two inequivalent Tc2+ sites. In the first Tc2+ site, Tc2+ is bonded in a 4-coordinate geometry to one Tc2+ and four Cl1- atoms. The Tc–Tc bond length is 2.10 Å. There are a spread of Tc–Cl bond distances ranging from 2.40–2.45 Å. In the second Tc2+ site, Tc2+ is bonded in a 4-coordinate geometry to one Tc2+ and four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.40–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Tc2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Tc2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Tc2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and two Tc2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two K1+ and two Tc2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Tc2+ atom.},

  doi          = {10.17188/1202525},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202525

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