Materials Data on CaLu2O4 by Materials Project

doi:10.17188/1261764

Title: Materials Data on CaLu2O4 by Materials Project

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Abstract

CaLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.80 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.14–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OCa2Lu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-504539

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; CaLu2O4; Ca-Lu-O

OSTI Identifier:: 1261764

DOI:: https://doi.org/10.17188/1261764

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                    The Materials Project. Materials Data on CaLu2O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1261764.

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                    The Materials Project. Materials Data on CaLu2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1261764

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                    The Materials Project. 2020.  
"Materials Data on CaLu2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1261764.  https://www.osti.gov/servlets/purl/1261764. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1261764,

  title        = {Materials Data on CaLu2O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.80 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.14–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OCa2Lu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Lu3 trigonal bipyramids.},

  doi          = {10.17188/1261764},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1261764

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