Materials Data on LaP5 by Materials Project

doi:10.17188/1651440

Title: Materials Data on LaP5 by Materials Project

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Abstract

LaP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten P+0.60- atoms. There are a spread of La–P bond distances ranging from 2.96–3.38 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of La–P bond distances ranging from 2.99–3.14 Å. There are six inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to one La3+ and three P+0.60- atoms to form distorted PLaP3 tetrahedra that share corners with three equivalent PLa2P2 tetrahedra and an edgeedge with one PLaP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.19–2.23 Å. In the second P+0.60- site, P+0.60- is bonded in a 4-coordinate geometry to two equivalent La3+ and two P+0.60- atoms. There are one shorter (2.19 Å) and one longer (2.23 Å) P–P bond lengths. In the third P+0.60- site, P+0.60- is bonded to one La3+ and three P+0.60- atoms to form edge-sharing PLaP3 tetrahedra. The P–P bond length is 2.22 Å. In the fourth P+0.60- site, P+0.60- is bonded to two equivalent La3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1185167

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; LaP5; La-P

OSTI Identifier:: 1651440

DOI:: https://doi.org/10.17188/1651440

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                    The Materials Project. Materials Data on LaP5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651440.

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                    The Materials Project. Materials Data on LaP5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651440

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                    The Materials Project. 2020.  
"Materials Data on LaP5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651440.  https://www.osti.gov/servlets/purl/1651440. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1651440,

  title        = {Materials Data on LaP5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten P+0.60- atoms. There are a spread of La–P bond distances ranging from 2.96–3.38 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of La–P bond distances ranging from 2.99–3.14 Å. There are six inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to one La3+ and three P+0.60- atoms to form distorted PLaP3 tetrahedra that share corners with three equivalent PLa2P2 tetrahedra and an edgeedge with one PLaP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.19–2.23 Å. In the second P+0.60- site, P+0.60- is bonded in a 4-coordinate geometry to two equivalent La3+ and two P+0.60- atoms. There are one shorter (2.19 Å) and one longer (2.23 Å) P–P bond lengths. In the third P+0.60- site, P+0.60- is bonded to one La3+ and three P+0.60- atoms to form edge-sharing PLaP3 tetrahedra. The P–P bond length is 2.22 Å. In the fourth P+0.60- site, P+0.60- is bonded to two equivalent La3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PLa2P2 tetrahedra. In the fifth P+0.60- site, P+0.60- is bonded in a 5-coordinate geometry to three La3+ and two P+0.60- atoms. In the sixth P+0.60- site, P+0.60- is bonded in a rectangular see-saw-like geometry to two equivalent La3+ and two equivalent P+0.60- atoms.},

  doi          = {10.17188/1651440},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1651440

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