Materials Data on MgU(MoO4)4 by Materials Project

doi:10.17188/1662531

Title: Materials Data on MgU(MoO4)4 by Materials Project

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Abstract

MgU(MoO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to seven O2- atoms to form MgO7 pentagonal bipyramids that share corners with four MoO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mg–O bond distances ranging from 2.14–2.33 Å. U6+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with four MoO6 octahedra, corners with two equivalent MgO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of U–O bond distances ranging from 1.86–2.35 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra, a cornercorner with one MgO7 pentagonal bipyramid, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of Mo–O bond distances ranging from 1.76–2.25 Å. In the second Mo6+ site, Mo6+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1210945

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; MgU(MoO4)4; Mg-Mo-O-U

OSTI Identifier:: 1662531

DOI:: https://doi.org/10.17188/1662531

Citation Formats


                    The Materials Project. Materials Data on MgU(MoO4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662531.

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                    The Materials Project. Materials Data on MgU(MoO4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662531

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                    The Materials Project. 2020.  
"Materials Data on MgU(MoO4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662531.  https://www.osti.gov/servlets/purl/1662531. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1662531,

  title        = {Materials Data on MgU(MoO4)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgU(MoO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to seven O2- atoms to form MgO7 pentagonal bipyramids that share corners with four MoO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mg–O bond distances ranging from 2.14–2.33 Å. U6+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with four MoO6 octahedra, corners with two equivalent MgO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of U–O bond distances ranging from 1.86–2.35 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra, a cornercorner with one MgO7 pentagonal bipyramid, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of Mo–O bond distances ranging from 1.76–2.25 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra, a cornercorner with one MgO7 pentagonal bipyramid, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of Mo–O bond distances ranging from 1.76–2.25 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra, a cornercorner with one MgO7 pentagonal bipyramid, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one MgO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–48°. There are a spread of Mo–O bond distances ranging from 1.75–2.26 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra, a cornercorner with one MgO7 pentagonal bipyramid, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one MgO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–48°. There are a spread of Mo–O bond distances ranging from 1.75–2.26 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Mo6+ atoms.},

  doi          = {10.17188/1662531},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1662531

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