Materials Data on ThP7 by Materials Project

doi:10.17188/1202527

Title: Materials Data on ThP7 by Materials Project

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Abstract

ThP7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten P+0.57- atoms. There are a spread of Th–P bond distances ranging from 2.94–3.20 Å. There are seven inequivalent P+0.57- sites. In the first P+0.57- site, P+0.57- is bonded in a 5-coordinate geometry to one Th4+ and two P+0.57- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the second P+0.57- site, P+0.57- is bonded to two equivalent Th4+ and two P+0.57- atoms to form distorted PTh2P2 trigonal pyramids that share corners with seven PThP3 tetrahedra, corners with five PTh2P2 trigonal pyramids, an edgeedge with one PThP3 tetrahedra, and an edgeedge with one PTh2P2 trigonal pyramid. There are one shorter (2.20 Å) and one longer (2.26 Å) P–P bond lengths. In the third P+0.57- site, P+0.57- is bonded to one Th4+ and three P+0.57- atoms to form PThP3 tetrahedra that share corners with five PThP3 tetrahedra and corners with four PTh2P2 trigonal pyramids. The P–P bond length is 2.22 Å. In the fourth P+0.57- site, P+0.57- is bonded in a 3-coordinate geometry to one Th4+ and two P+0.57- atoms. The P–P bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-28410

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; ThP7; P-Th

OSTI Identifier:: 1202527

DOI:: https://doi.org/10.17188/1202527

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                    The Materials Project. Materials Data on ThP7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202527.

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                    The Materials Project. Materials Data on ThP7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202527

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                    The Materials Project. 2020.  
"Materials Data on ThP7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202527.  https://www.osti.gov/servlets/purl/1202527. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1202527,

  title        = {Materials Data on ThP7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThP7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten P+0.57- atoms. There are a spread of Th–P bond distances ranging from 2.94–3.20 Å. There are seven inequivalent P+0.57- sites. In the first P+0.57- site, P+0.57- is bonded in a 5-coordinate geometry to one Th4+ and two P+0.57- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the second P+0.57- site, P+0.57- is bonded to two equivalent Th4+ and two P+0.57- atoms to form distorted PTh2P2 trigonal pyramids that share corners with seven PThP3 tetrahedra, corners with five PTh2P2 trigonal pyramids, an edgeedge with one PThP3 tetrahedra, and an edgeedge with one PTh2P2 trigonal pyramid. There are one shorter (2.20 Å) and one longer (2.26 Å) P–P bond lengths. In the third P+0.57- site, P+0.57- is bonded to one Th4+ and three P+0.57- atoms to form PThP3 tetrahedra that share corners with five PThP3 tetrahedra and corners with four PTh2P2 trigonal pyramids. The P–P bond length is 2.22 Å. In the fourth P+0.57- site, P+0.57- is bonded in a 3-coordinate geometry to one Th4+ and two P+0.57- atoms. The P–P bond length is 2.23 Å. In the fifth P+0.57- site, P+0.57- is bonded to two equivalent Th4+ and two P+0.57- atoms to form distorted PTh2P2 trigonal pyramids that share corners with seven PThP3 tetrahedra, corners with five PTh2P2 trigonal pyramids, an edgeedge with one PTh2P2 tetrahedra, and an edgeedge with one PTh2P2 trigonal pyramid. The P–P bond length is 2.22 Å. In the sixth P+0.57- site, P+0.57- is bonded to one Th4+ and three P+0.57- atoms to form PThP3 tetrahedra that share corners with four PThP3 tetrahedra, corners with three PTh2P2 trigonal pyramids, and an edgeedge with one PTh2P2 trigonal pyramid. The P–P bond length is 2.24 Å. In the seventh P+0.57- site, P+0.57- is bonded to two equivalent Th4+ and two P+0.57- atoms to form PTh2P2 tetrahedra that share corners with seven PThP3 tetrahedra, corners with seven PTh2P2 trigonal pyramids, and an edgeedge with one PTh2P2 trigonal pyramid.},

  doi          = {10.17188/1202527},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202527

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