Materials Data on YbTi2CdO6F by Materials Project

doi:10.17188/1283224

Title: Materials Data on YbTi2CdO6F by Materials Project

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Abstract

YbTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded to six O2- and two equivalent F1- atoms to form distorted YbO6F2 hexagonal bipyramids that share edges with two equivalent YbO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Yb–O bond lengths. Both Yb–F bond lengths are 2.19 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent CdO6F2 hexagonal bipyramids, and edges with four equivalent YbO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent YbO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There is four shorter (1.96 Å) and two longer (1.98 Å) Ti–O bond length. Cd2+ is bondedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-677010

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; YbTi2CdO6F; Cd-F-O-Ti-Yb

OSTI Identifier:: 1283224

DOI:: https://doi.org/10.17188/1283224

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                    The Materials Project. Materials Data on YbTi2CdO6F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283224.

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                    The Materials Project. Materials Data on YbTi2CdO6F by Materials Project.  United States.  doi:https://doi.org/10.17188/1283224

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                    The Materials Project. 2020.  
"Materials Data on YbTi2CdO6F by Materials Project".  United States.  doi:https://doi.org/10.17188/1283224.  https://www.osti.gov/servlets/purl/1283224. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1283224,

  title        = {Materials Data on YbTi2CdO6F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YbTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded to six O2- and two equivalent F1- atoms to form distorted YbO6F2 hexagonal bipyramids that share edges with two equivalent YbO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Yb–O bond lengths. Both Yb–F bond lengths are 2.19 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent CdO6F2 hexagonal bipyramids, and edges with four equivalent YbO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent YbO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There is four shorter (1.96 Å) and two longer (1.98 Å) Ti–O bond length. Cd2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CdO6F2 hexagonal bipyramids that share edges with two equivalent CdO6F2 hexagonal bipyramids, edges with four equivalent YbO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.51 Å) and four longer (2.56 Å) Cd–O bond lengths. Both Cd–F bond lengths are 2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Ti4+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms. F1- is bonded to two equivalent Yb3+ and two equivalent Cd2+ atoms to form corner-sharing FYb2Cd2 tetrahedra.},

  doi          = {10.17188/1283224},

  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/10.17188/1283224

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