Materials Data on La3Si(Mo2O7)2 by Materials Project

doi:10.17188/1690887

Title: Materials Data on La3Si(Mo2O7)2 by Materials Project

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Abstract

La3Mo4SiO14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.86 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.92 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.77 Å. There are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.00–2.17 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mo–Omore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1224288

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; La3Si(Mo2O7)2; La-Mo-O-Si

OSTI Identifier:: 1690887

DOI:: https://doi.org/10.17188/1690887

Citation Formats


                    The Materials Project. Materials Data on La3Si(Mo2O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1690887.

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                    The Materials Project. Materials Data on La3Si(Mo2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1690887

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                    The Materials Project. 2020.  
"Materials Data on La3Si(Mo2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1690887.  https://www.osti.gov/servlets/purl/1690887. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1690887,

  title        = {Materials Data on La3Si(Mo2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3Mo4SiO14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.86 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.92 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.77 Å. There are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.00–2.17 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mo–O bond distances ranging from 2.09–2.18 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Mo–O bond distances ranging from 1.99–2.16 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Mo–O bond distances ranging from 1.97–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Mo+3.75+ atoms to form distorted edge-sharing OLaMo3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+3.75+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+3.75+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mo+3.75+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mo+3.75+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mo+3.75+ atoms. In the eleventh O2- site, O2- is bonded to two La3+ and two Mo+3.75+ atoms to form distorted OLa2Mo2 trigonal pyramids that share a cornercorner with one OLa2Mo2 trigonal pyramid and edges with two OLaMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two La3+ and two Mo+3.75+ atoms to form a mixture of distorted edge and corner-sharing OLa2Mo2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms.},

  doi          = {10.17188/1690887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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