Materials Data on Zr9Mo4O3 by Materials Project

doi:10.17188/1654106

Title: Materials Data on Zr9Mo4O3 by Materials Project

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Abstract

Zr9Mo4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two equivalent O atoms. Both Zr–Mo bond lengths are 2.95 Å. Both Zr–O bond lengths are 2.25 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four Mo and two equivalent O atoms. There are a spread of Zr–Mo bond distances ranging from 3.06–3.16 Å. Both Zr–O bond lengths are 2.34 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to eight Zr and four Mo atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with four equivalent OZr6 octahedra, faces with eight MoZr6Mo6 cuboctahedra, and faces with four equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.69 Å) and two longer (2.84 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent OZr6 octahedramore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1207427

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; Zr9Mo4O3; Mo-O-Zr

OSTI Identifier:: 1654106

DOI:: https://doi.org/10.17188/1654106

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                    The Materials Project. Materials Data on Zr9Mo4O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654106.

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                    The Materials Project. Materials Data on Zr9Mo4O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654106

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                    The Materials Project. 2020.  
"Materials Data on Zr9Mo4O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654106.  https://www.osti.gov/servlets/purl/1654106. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1654106,

  title        = {Materials Data on Zr9Mo4O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr9Mo4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two equivalent O atoms. Both Zr–Mo bond lengths are 2.95 Å. Both Zr–O bond lengths are 2.25 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four Mo and two equivalent O atoms. There are a spread of Zr–Mo bond distances ranging from 3.06–3.16 Å. Both Zr–O bond lengths are 2.34 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to eight Zr and four Mo atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with four equivalent OZr6 octahedra, faces with eight MoZr6Mo6 cuboctahedra, and faces with four equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.69 Å) and two longer (2.84 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with eight MoZr6Mo6 cuboctahedra. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with six equivalent OZr6 octahedra, edges with two equivalent MoZr6Mo6 cuboctahedra, and faces with four equivalent MoZr8Mo4 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–43°.},

  doi          = {10.17188/1654106},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1654106

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