Materials Data on K2TlCl5O2 by Materials Project

doi:10.17188/1688112

Title: Materials Data on K2TlCl5O2 by Materials Project

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Abstract

K2TlO2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to three O and six Cl atoms. There are a spread of K–O bond distances ranging from 2.92–3.06 Å. There are a spread of K–Cl bond distances ranging from 3.24–3.73 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. There are one shorter (2.90 Å) and one longer (3.03 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.14–3.47 Å. Tl is bonded to six Cl atoms to form edge-sharing TlCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 2.59–2.84 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the second O site, O is bonded in an L-shaped geometry to two equivalent K atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Tl atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1199217

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; K2TlCl5O2; Cl-K-O-Tl

OSTI Identifier:: 1688112

DOI:: https://doi.org/10.17188/1688112

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                    The Materials Project. Materials Data on K2TlCl5O2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1688112.

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                    The Materials Project. Materials Data on K2TlCl5O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688112

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                    The Materials Project. 2019.  
"Materials Data on K2TlCl5O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688112.  https://www.osti.gov/servlets/purl/1688112. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1688112,

  title        = {Materials Data on K2TlCl5O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2TlO2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to three O and six Cl atoms. There are a spread of K–O bond distances ranging from 2.92–3.06 Å. There are a spread of K–Cl bond distances ranging from 3.24–3.73 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. There are one shorter (2.90 Å) and one longer (3.03 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.14–3.47 Å. Tl is bonded to six Cl atoms to form edge-sharing TlCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 2.59–2.84 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the second O site, O is bonded in an L-shaped geometry to two equivalent K atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Tl atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Tl atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent K and one Tl atom. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent K and one Tl atom. In the fifth Cl site, Cl is bonded to four K and one Tl atom to form distorted edge-sharing ClK4Tl trigonal bipyramids.},

  doi          = {10.17188/1688112},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1688112

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