Materials Data on CsTcNClO4 by Materials Project

doi:10.17188/1269517

Title: Materials Data on CsTcNClO4 by Materials Project

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Abstract

CsTcNO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. There are a spread of Cs–Cl bond distances ranging from 3.57–3.65 Å. Tc3+ is bonded in a 6-coordinate geometry to one N5+, four O2-, and one Cl1- atom. The Tc–N bond length is 1.65 Å. There is three shorter (1.97 Å) and one longer (1.98 Å) Tc–O bond length. The Tc–Cl bond length is 2.38 Å. N5+ is bonded in a single-bond geometry to one Tc3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Tc3+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. The O–O bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a 1-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-556752

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; CsTcNClO4; Cl-Cs-N-O-Tc

OSTI Identifier:: 1269517

DOI:: https://doi.org/10.17188/1269517

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                    The Materials Project. Materials Data on CsTcNClO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269517.

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                    The Materials Project. Materials Data on CsTcNClO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269517

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                    The Materials Project. 2020.  
"Materials Data on CsTcNClO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269517.  https://www.osti.gov/servlets/purl/1269517. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1269517,

  title        = {Materials Data on CsTcNClO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTcNO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. There are a spread of Cs–Cl bond distances ranging from 3.57–3.65 Å. Tc3+ is bonded in a 6-coordinate geometry to one N5+, four O2-, and one Cl1- atom. The Tc–N bond length is 1.65 Å. There is three shorter (1.97 Å) and one longer (1.98 Å) Tc–O bond length. The Tc–Cl bond length is 2.38 Å. N5+ is bonded in a single-bond geometry to one Tc3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Tc3+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. The O–O bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tc3+ atom.},

  doi          = {10.17188/1269517},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269517

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