Materials Data on ZrTi3 by Materials Project

doi:10.17188/1740440

Title: Materials Data on ZrTi3 by Materials Project

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Abstract

ZrTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Ti atoms to form ZrTi12 cuboctahedra that share corners with six equivalent ZrTi12 cuboctahedra, corners with twelve TiZr4Ti8 cuboctahedra, edges with eighteen TiZr4Ti8 cuboctahedra, faces with eight equivalent ZrTi12 cuboctahedra, and faces with twelve TiZr4Ti8 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.03 Å) Zr–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Zr and eight Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve TiZr4Ti8 cuboctahedra, faces with four equivalent ZrTi12 cuboctahedra, and faces with sixteen TiZr4Ti8 cuboctahedra. There are six shorter (2.92 Å) and two longer (3.15 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to four equivalent Zr and eight equivalent Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve equivalent TiZr4Ti8 cuboctahedra, faces with four equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1183046

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; ZrTi3; Ti-Zr

OSTI Identifier:: 1740440

DOI:: https://doi.org/10.17188/1740440

Citation Formats


                    The Materials Project. Materials Data on ZrTi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740440.

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                    The Materials Project. Materials Data on ZrTi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740440

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                    The Materials Project. 2020.  
"Materials Data on ZrTi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740440.  https://www.osti.gov/servlets/purl/1740440. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1740440,

  title        = {Materials Data on ZrTi3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Ti atoms to form ZrTi12 cuboctahedra that share corners with six equivalent ZrTi12 cuboctahedra, corners with twelve TiZr4Ti8 cuboctahedra, edges with eighteen TiZr4Ti8 cuboctahedra, faces with eight equivalent ZrTi12 cuboctahedra, and faces with twelve TiZr4Ti8 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.03 Å) Zr–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Zr and eight Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve TiZr4Ti8 cuboctahedra, faces with four equivalent ZrTi12 cuboctahedra, and faces with sixteen TiZr4Ti8 cuboctahedra. There are six shorter (2.92 Å) and two longer (3.15 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to four equivalent Zr and eight equivalent Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve equivalent TiZr4Ti8 cuboctahedra, faces with four equivalent ZrTi12 cuboctahedra, and faces with sixteen TiZr4Ti8 cuboctahedra.},

  doi          = {10.17188/1740440},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740440

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