Materials Data on Ca2NdRuO6 by Materials Project

doi:10.17188/1685968

Title: Materials Data on Ca2NdRuO6 by Materials Project

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Abstract

Ca2NdRuO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ca–O bond distances ranging from 2.26–2.32 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.97 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.97 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, two equivalent Nd3+, and one Ru5+more »« less

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1227481

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; Ca2NdRuO6; Ca-Nd-O-Ru

OSTI Identifier:: 1685968

DOI:: https://doi.org/10.17188/1685968

Citation Formats


                    The Materials Project. Materials Data on Ca2NdRuO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685968.

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                    The Materials Project. Materials Data on Ca2NdRuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685968

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                    The Materials Project. 2019.  
"Materials Data on Ca2NdRuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685968.  https://www.osti.gov/servlets/purl/1685968. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1685968,

  title        = {Materials Data on Ca2NdRuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2NdRuO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ca–O bond distances ranging from 2.26–2.32 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.97 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.97 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, two equivalent Nd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded to two Ca2+, one Nd3+, and one Ru5+ atom to form distorted corner-sharing OCa2NdRu tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one Nd3+, and one Ru5+ atom to form distorted corner-sharing OCa2NdRu tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Nd3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nd3+, and one Ru5+ atom.},

  doi          = {10.17188/1685968},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1685968

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