Materials Data on Pa2Rh2O5 by Materials Project

doi:10.17188/1687896

Title: Materials Data on Pa2Rh2O5 by Materials Project

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Abstract

Pa2Rh2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Pa–O bond lengths are 2.60 Å. In the second Pa site, Pa is bonded to twelve O atoms to form PaO12 cuboctahedra that share corners with four equivalent PaO12 cuboctahedra, faces with four equivalent PaO12 cuboctahedra, and faces with eight equivalent RhO5 square pyramids. There are eight shorter (2.70 Å) and four longer (2.85 Å) Pa–O bond lengths. Rh is bonded to five O atoms to form distorted RhO5 square pyramids that share corners with five equivalent RhO5 square pyramids and faces with four equivalent PaO12 cuboctahedra. There are four shorter (2.04 Å) and one longer (2.13 Å) Rh–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four Pa and two equivalent Rh atoms to form a mixture of distorted face, edge, and corner-sharing OPa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O site, O is bonded to four equivalent Pa and two equivalent Rh atoms to form amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1186384

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; Pa2Rh2O5; O-Pa-Rh

OSTI Identifier:: 1687896

DOI:: https://doi.org/10.17188/1687896

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                    The Materials Project. Materials Data on Pa2Rh2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687896.

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                    The Materials Project. Materials Data on Pa2Rh2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687896

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                    The Materials Project. 2020.  
"Materials Data on Pa2Rh2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687896.  https://www.osti.gov/servlets/purl/1687896. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1687896,

  title        = {Materials Data on Pa2Rh2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pa2Rh2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Pa–O bond lengths are 2.60 Å. In the second Pa site, Pa is bonded to twelve O atoms to form PaO12 cuboctahedra that share corners with four equivalent PaO12 cuboctahedra, faces with four equivalent PaO12 cuboctahedra, and faces with eight equivalent RhO5 square pyramids. There are eight shorter (2.70 Å) and four longer (2.85 Å) Pa–O bond lengths. Rh is bonded to five O atoms to form distorted RhO5 square pyramids that share corners with five equivalent RhO5 square pyramids and faces with four equivalent PaO12 cuboctahedra. There are four shorter (2.04 Å) and one longer (2.13 Å) Rh–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four Pa and two equivalent Rh atoms to form a mixture of distorted face, edge, and corner-sharing OPa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O site, O is bonded to four equivalent Pa and two equivalent Rh atoms to form a mixture of distorted face, edge, and corner-sharing OPa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.},

  doi          = {10.17188/1687896},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1687896

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