Materials Data on Lu2TiO5 by Materials Project

doi:10.17188/1300318

Title: Materials Data on Lu2TiO5 by Materials Project

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Abstract

Lu2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Lu–O bond distances ranging from 2.23–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.28 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight LuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atomsmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-771126

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; Lu2TiO5; Lu-O-Ti

OSTI Identifier:: 1300318

DOI:: https://doi.org/10.17188/1300318

Citation Formats


                    The Materials Project. Materials Data on Lu2TiO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300318.

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                    The Materials Project. Materials Data on Lu2TiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300318

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                    The Materials Project. 2020.  
"Materials Data on Lu2TiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300318.  https://www.osti.gov/servlets/purl/1300318. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1300318,

  title        = {Materials Data on Lu2TiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Lu2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Lu–O bond distances ranging from 2.23–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.28 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight LuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu4 tetrahedra and edges with three OLu3Ti tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLu3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Lu3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLu3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ti4+ atom.},

  doi          = {10.17188/1300318},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1300318

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