Materials Data on YbP5 by Materials Project

doi:10.17188/1276048

Title: Materials Data on YbP5 by Materials Project

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Abstract

YbP5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven P+0.60- atoms to form distorted YbP7 pentagonal bipyramids that share corners with two equivalent YbP7 pentagonal bipyramids, corners with ten PYb2P2 tetrahedra, corners with two equivalent PYb2P2 trigonal pyramids, and an edgeedge with one PYbP3 tetrahedra. There are a spread of Yb–P bond distances ranging from 2.97–3.09 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Yb–P bond distances ranging from 2.86–3.09 Å. There are ten inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded in a 3-coordinate geometry to one Yb3+ and two P+0.60- atoms. There are one shorter (2.14 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two Yb3+ and two P+0.60- atoms to form PYb2P2 tetrahedra that share a cornercorner with one YbP7 pentagonal bipyramid, corners with eleven PYbP3 tetrahedra, and corners with two equivalent PYb2P2 trigonal pyramids. The P–P bond length is 2.22 Å. In the third P+0.60- site, P+0.60- is bonded tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-571006

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; YbP5; P-Yb

OSTI Identifier:: 1276048

DOI:: https://doi.org/10.17188/1276048

Citation Formats


                    The Materials Project. Materials Data on YbP5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276048.

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                    The Materials Project. Materials Data on YbP5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276048

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                    The Materials Project. 2020.  
"Materials Data on YbP5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276048.  https://www.osti.gov/servlets/purl/1276048. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1276048,

  title        = {Materials Data on YbP5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YbP5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven P+0.60- atoms to form distorted YbP7 pentagonal bipyramids that share corners with two equivalent YbP7 pentagonal bipyramids, corners with ten PYb2P2 tetrahedra, corners with two equivalent PYb2P2 trigonal pyramids, and an edgeedge with one PYbP3 tetrahedra. There are a spread of Yb–P bond distances ranging from 2.97–3.09 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Yb–P bond distances ranging from 2.86–3.09 Å. There are ten inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded in a 3-coordinate geometry to one Yb3+ and two P+0.60- atoms. There are one shorter (2.14 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two Yb3+ and two P+0.60- atoms to form PYb2P2 tetrahedra that share a cornercorner with one YbP7 pentagonal bipyramid, corners with eleven PYbP3 tetrahedra, and corners with two equivalent PYb2P2 trigonal pyramids. The P–P bond length is 2.22 Å. In the third P+0.60- site, P+0.60- is bonded to one Yb3+ and three P+0.60- atoms to form PYbP3 tetrahedra that share corners with two equivalent YbP7 pentagonal bipyramids, corners with six PYb2P2 tetrahedra, and corners with three equivalent PYb2P2 trigonal pyramids. There are a spread of P–P bond distances ranging from 2.20–2.24 Å. In the fourth P+0.60- site, P+0.60- is bonded to two equivalent Yb3+ and two P+0.60- atoms to form distorted PYb2P2 tetrahedra that share a cornercorner with one YbP7 pentagonal bipyramid, corners with nine PYb2P2 tetrahedra, corners with two equivalent PYb2P2 trigonal pyramids, and an edgeedge with one PYbP3 tetrahedra. The P–P bond length is 2.20 Å. In the fifth P+0.60- site, P+0.60- is bonded to one Yb3+ and three P+0.60- atoms to form distorted PYbP3 tetrahedra that share a cornercorner with one YbP7 pentagonal bipyramid, corners with four PYb2P2 tetrahedra, a cornercorner with one PYb2P2 trigonal pyramid, and an edgeedge with one PYb2P2 tetrahedra. The P–P bond length is 2.22 Å. In the sixth P+0.60- site, P+0.60- is bonded to one Yb3+ and three P+0.60- atoms to form PYbP3 tetrahedra that share corners with three equivalent YbP7 pentagonal bipyramids, corners with six PYb2P2 tetrahedra, and a cornercorner with one PYb2P2 trigonal pyramid. There are one shorter (2.20 Å) and one longer (2.22 Å) P–P bond lengths. In the seventh P+0.60- site, P+0.60- is bonded to one Yb3+ and three P+0.60- atoms to form distorted PYbP3 tetrahedra that share a cornercorner with one YbP7 pentagonal bipyramid, corners with six PYb2P2 tetrahedra, a cornercorner with one PYb2P2 trigonal pyramid, an edgeedge with one YbP7 pentagonal bipyramid, and an edgeedge with one PYb2P2 tetrahedra. The P–P bond length is 2.18 Å. In the eighth P+0.60- site, P+0.60- is bonded to two equivalent Yb3+ and two P+0.60- atoms to form distorted PYb2P2 tetrahedra that share a cornercorner with one YbP7 pentagonal bipyramid, corners with eight PYb2P2 tetrahedra, corners with three equivalent PYb2P2 trigonal pyramids, and an edgeedge with one PYbP3 tetrahedra. In the ninth P+0.60- site, P+0.60- is bonded to two Yb3+ and two P+0.60- atoms to form distorted PYb2P2 trigonal pyramids that share corners with two equivalent YbP7 pentagonal bipyramids and corners with thirteen PYb2P2 tetrahedra. The P–P bond length is 2.16 Å. In the tenth P+0.60- site, P+0.60- is bonded in a 4-coordinate geometry to two Yb3+ and two P+0.60- atoms.},

  doi          = {10.17188/1276048},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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