Materials Data on YLuGa6 by Materials Project

doi:10.17188/1711115

Title: Materials Data on YLuGa6 by Materials Project

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Abstract

LuYGa6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with six equivalent LuGa12 cuboctahedra, corners with twelve equivalent GaY2Lu2Ga8 cuboctahedra, edges with six equivalent GaY2Lu2Ga8 cuboctahedra, faces with two equivalent LuGa12 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Lu–Ga bond lengths. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY2Lu2Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Y–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Lu, two equivalent Y, and eight Ga atoms to form distorted GaY2Lu2Ga8 cuboctahedra that share corners with four equivalent LuGa12 cuboctahedra, corners with fourteen equivalent GaY2Lu2Ga8 cuboctahedra, edges with two equivalent LuGa12 cuboctahedra, edges with four equivalent YGa12 cuboctahedra, edges with four equivalent GaY2Lu2Ga8 cuboctahedra, faces with two equivalent LuGa12 cuboctahedra, faces with two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1216009

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; YLuGa6; Ga-Lu-Y

OSTI Identifier:: 1711115

DOI:: https://doi.org/10.17188/1711115

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                    The Materials Project. Materials Data on YLuGa6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711115.

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                    The Materials Project. Materials Data on YLuGa6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711115

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                    The Materials Project. 2020.  
"Materials Data on YLuGa6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711115.  https://www.osti.gov/servlets/purl/1711115. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1711115,

  title        = {Materials Data on YLuGa6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LuYGa6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with six equivalent LuGa12 cuboctahedra, corners with twelve equivalent GaY2Lu2Ga8 cuboctahedra, edges with six equivalent GaY2Lu2Ga8 cuboctahedra, faces with two equivalent LuGa12 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Lu–Ga bond lengths. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY2Lu2Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Y–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Lu, two equivalent Y, and eight Ga atoms to form distorted GaY2Lu2Ga8 cuboctahedra that share corners with four equivalent LuGa12 cuboctahedra, corners with fourteen equivalent GaY2Lu2Ga8 cuboctahedra, edges with two equivalent LuGa12 cuboctahedra, edges with four equivalent YGa12 cuboctahedra, edges with four equivalent GaY2Lu2Ga8 cuboctahedra, faces with two equivalent LuGa12 cuboctahedra, faces with two equivalent YGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are four shorter (2.92 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Y, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å.},

  doi          = {10.17188/1711115},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1711115

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