Materials Data on La3NdCr4O12 by Materials Project

doi:10.17188/1758084

Title: Materials Data on La3NdCr4O12 by Materials Project

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Abstract

NdLa3Cr4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.81 Å. 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 2.40–2.82 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.86 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are five shorter (2.02 Å) and one longer (2.03 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°.more »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1223135

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; La3NdCr4O12; Cr-La-Nd-O

OSTI Identifier:: 1758084

DOI:: https://doi.org/10.17188/1758084

Citation Formats


                    The Materials Project. Materials Data on La3NdCr4O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758084.

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                    The Materials Project. Materials Data on La3NdCr4O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758084

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                    The Materials Project. 2020.  
"Materials Data on La3NdCr4O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758084.  https://www.osti.gov/servlets/purl/1758084. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758084,

  title        = {Materials Data on La3NdCr4O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdLa3Cr4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.81 Å. 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 2.40–2.82 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.86 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are five shorter (2.02 Å) and one longer (2.03 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Cr3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Cr3+ atoms.},

  doi          = {10.17188/1758084},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758084

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