Materials Data on Ba3(Si2P3)2 by Materials Project

doi:10.17188/1202049

Title: Materials Data on Ba3(Si2P3)2 by Materials Project

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Abstract

(Ba)3(Si2P3)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of six barium molecules and one Si2P3 sheet oriented in the (0, 0, 1) direction. In the Si2P3 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to two equivalent Si4- and two P+1.67+ atoms. There are one shorter (2.38 Å) and one longer (2.53 Å) Si–Si bond lengths. Both Si–P bond lengths are 2.26 Å. In the second Si4- site, Si4- is bonded to four P+1.67+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.33 Å. There are four inequivalent P+1.67+ sites. In the first P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms. The P–Si bond length is 2.26 Å. In the second P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the third P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fourth P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-27887

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(Si2P3)2; Ba-P-Si

OSTI Identifier:: 1202049

DOI:: https://doi.org/10.17188/1202049

Citation Formats


                    The Materials Project. Materials Data on Ba3(Si2P3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202049.

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                    The Materials Project. Materials Data on Ba3(Si2P3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202049

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                    The Materials Project. 2020.  
"Materials Data on Ba3(Si2P3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202049.  https://www.osti.gov/servlets/purl/1202049. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1202049,

  title        = {Materials Data on Ba3(Si2P3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Ba)3(Si2P3)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of six barium molecules and one Si2P3 sheet oriented in the (0, 0, 1) direction. In the Si2P3 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to two equivalent Si4- and two P+1.67+ atoms. There are one shorter (2.38 Å) and one longer (2.53 Å) Si–Si bond lengths. Both Si–P bond lengths are 2.26 Å. In the second Si4- site, Si4- is bonded to four P+1.67+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.33 Å. There are four inequivalent P+1.67+ sites. In the first P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms. The P–Si bond length is 2.26 Å. In the second P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the third P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fourth P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms.},

  doi          = {10.17188/1202049},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202049

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