Materials Data on La7Mo7O30 by Materials Project

doi:10.17188/1194450

Title: Materials Data on La7Mo7O30 by Materials Project

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Abstract

La7Mo7O30 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.01 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with eight MoO6 octahedra. There are six shorter (2.65 Å) and six longer (2.67 Å) La–O bond lengths. There are two inequivalent Mo+5.57+ sites. In the first Mo+5.57+ site, Mo+5.57+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Mo–O bond distances ranging from 1.81–2.24 Å. In the second Mo+5.57+ site, Mo+5.57+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Mo–O bond lengths are 2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-19436

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; La7Mo7O30; La-Mo-O

OSTI Identifier:: 1194450

DOI:: https://doi.org/10.17188/1194450

Citation Formats


                    The Materials Project. Materials Data on La7Mo7O30 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194450.

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                    The Materials Project. Materials Data on La7Mo7O30 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194450

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                    The Materials Project. 2020.  
"Materials Data on La7Mo7O30 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194450.  https://www.osti.gov/servlets/purl/1194450. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1194450,

  title        = {Materials Data on La7Mo7O30 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La7Mo7O30 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.01 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with eight MoO6 octahedra. There are six shorter (2.65 Å) and six longer (2.67 Å) La–O bond lengths. There are two inequivalent Mo+5.57+ sites. In the first Mo+5.57+ site, Mo+5.57+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Mo–O bond distances ranging from 1.81–2.24 Å. In the second Mo+5.57+ site, Mo+5.57+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Mo–O bond lengths are 2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Mo+5.57+ atoms to form a mixture of distorted corner and edge-sharing OLa2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Mo+5.57+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mo+5.57+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Mo+5.57+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Mo+5.57+ atom.},

  doi          = {10.17188/1194450},

  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/10.17188/1194450

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