Materials Data on Ba3(SnP2)2 by Materials Project

doi:10.17188/1272799

Title: Materials Data on Ba3(SnP2)2 by Materials Project

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Abstract

Ba3(SnP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ba–P bond distances ranging from 3.21–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ba–P bond distances ranging from 3.29–3.48 Å. In the third Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ba–P bond distances ranging from 3.27–3.50 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.57–2.61 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spreadmore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-601867

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; Ba3(SnP2)2; Ba-P-Sn

OSTI Identifier:: 1272799

DOI:: https://doi.org/10.17188/1272799

Citation Formats


                    The Materials Project. Materials Data on Ba3(SnP2)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1272799.

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                    The Materials Project. Materials Data on Ba3(SnP2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272799

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                    The Materials Project. 2017.  
"Materials Data on Ba3(SnP2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272799.  https://www.osti.gov/servlets/purl/1272799. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1272799,

  title        = {Materials Data on Ba3(SnP2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3(SnP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ba–P bond distances ranging from 3.21–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ba–P bond distances ranging from 3.29–3.48 Å. In the third Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ba–P bond distances ranging from 3.27–3.50 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.57–2.61 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.52–2.64 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 8–93°. In the second P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of corner and edge-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–94°. In the third P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of corner and edge-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–82°. In the fourth P3- site, P3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form a mixture of corner and edge-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 7–94°.},

  doi          = {10.17188/1272799},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1272799

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