Materials Data on AsPRu by Materials Project

doi:10.17188/1676180

Title: Materials Data on AsPRu by Materials Project

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Abstract

RuAsP crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to two equivalent As3- and four equivalent P3- atoms to form RuAs2P4 octahedra that share corners with eight equivalent RuAs4P2 octahedra, corners with four equivalent PPRu3 tetrahedra, and edges with two equivalent RuAs2P4 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. Both Ru–As bond lengths are 2.43 Å. All Ru–P bond lengths are 2.43 Å. In the second Ru6+ site, Ru6+ is bonded to four equivalent As3- and two equivalent P3- atoms to form RuAs4P2 octahedra that share corners with eight equivalent RuAs2P4 octahedra, corners with two equivalent PPRu3 tetrahedra, and edges with two equivalent RuAs4P2 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. All Ru–As bond lengths are 2.46 Å. Both Ru–P bond lengths are 2.41 Å. As3- is bonded in a 4-coordinate geometry to three Ru6+ and one As3- atom. The As–As bond length is 2.43 Å. P3- is bonded to three Ru6+ and one P3- atom to form PPRu3 tetrahedra that share corners with three RuAs2P4 octahedra, corners with five equivalent PPRu3 tetrahedra, and an edgeedge with one PPRu3more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1228753

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; AsPRu; As-P-Ru

OSTI Identifier:: 1676180

DOI:: https://doi.org/10.17188/1676180

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                    The Materials Project. Materials Data on AsPRu by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676180.

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                    The Materials Project. Materials Data on AsPRu by Materials Project.  United States.  doi:https://doi.org/10.17188/1676180

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                    The Materials Project. 2019.  
"Materials Data on AsPRu by Materials Project".  United States.  doi:https://doi.org/10.17188/1676180.  https://www.osti.gov/servlets/purl/1676180. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1676180,

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

  author       = {The Materials Project},

  abstractNote = {RuAsP crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to two equivalent As3- and four equivalent P3- atoms to form RuAs2P4 octahedra that share corners with eight equivalent RuAs4P2 octahedra, corners with four equivalent PPRu3 tetrahedra, and edges with two equivalent RuAs2P4 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. Both Ru–As bond lengths are 2.43 Å. All Ru–P bond lengths are 2.43 Å. In the second Ru6+ site, Ru6+ is bonded to four equivalent As3- and two equivalent P3- atoms to form RuAs4P2 octahedra that share corners with eight equivalent RuAs2P4 octahedra, corners with two equivalent PPRu3 tetrahedra, and edges with two equivalent RuAs4P2 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. All Ru–As bond lengths are 2.46 Å. Both Ru–P bond lengths are 2.41 Å. As3- is bonded in a 4-coordinate geometry to three Ru6+ and one As3- atom. The As–As bond length is 2.43 Å. P3- is bonded to three Ru6+ and one P3- atom to form PPRu3 tetrahedra that share corners with three RuAs2P4 octahedra, corners with five equivalent PPRu3 tetrahedra, and an edgeedge with one PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. The P–P bond length is 2.37 Å.},

  doi          = {10.17188/1676180},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676180

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