Materials Data on Ho2TiO5 by Materials Project

doi:10.17188/1288790

Title: Materials Data on Ho2TiO5 by Materials Project

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Abstract

Ho2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent HoO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent HoO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ho–O bond distances ranging from 2.18–2.38 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent HoO6 pentagonal pyramids, and edges with six equivalent HoO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Ho3+ and one Ti4+ atom to form distorted OHo3Ti trigonal pyramids that share a cornercorner with one OHo2Ti2 tetrahedra, corners with three equivalent OHo3Ti trigonal pyramids, edges with two equivalent OHo2Ti2 tetrahedra, and edges with two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-752724

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; Ho2TiO5; Ho-O-Ti

OSTI Identifier:: 1288790

DOI:: https://doi.org/10.17188/1288790

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                    The Materials Project. Materials Data on Ho2TiO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288790.

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                    The Materials Project. Materials Data on Ho2TiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288790

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                    The Materials Project. 2020.  
"Materials Data on Ho2TiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288790.  https://www.osti.gov/servlets/purl/1288790. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1288790,

  title        = {Materials Data on Ho2TiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent HoO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent HoO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ho–O bond distances ranging from 2.18–2.38 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent HoO6 pentagonal pyramids, and edges with six equivalent HoO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Ho3+ and one Ti4+ atom to form distorted OHo3Ti trigonal pyramids that share a cornercorner with one OHo2Ti2 tetrahedra, corners with three equivalent OHo3Ti trigonal pyramids, edges with two equivalent OHo2Ti2 tetrahedra, and edges with two equivalent OHo3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with two equivalent OHo2Ti2 tetrahedra, corners with two equivalent OHo3Ti trigonal pyramids, and edges with four equivalent OHo3Ti trigonal pyramids.},

  doi          = {10.17188/1288790},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1288790

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