Materials Data on KDyTiO4 by Materials Project

doi:10.17188/1684459

Title: Materials Data on KDyTiO4 by Materials Project

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Abstract

KDyTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.93 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.76 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Dy3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Dy3+ and one Ti4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1211619

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; KDyTiO4; Dy-K-O-Ti

OSTI Identifier:: 1684459

DOI:: https://doi.org/10.17188/1684459

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                    The Materials Project. Materials Data on KDyTiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684459.

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                    The Materials Project. Materials Data on KDyTiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684459

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                    The Materials Project. 2020.  
"Materials Data on KDyTiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684459.  https://www.osti.gov/servlets/purl/1684459. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1684459,

  title        = {Materials Data on KDyTiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KDyTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.93 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.76 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Dy3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Dy3+ and one Ti4+ atom.},

  doi          = {10.17188/1684459},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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