Materials Data on Nd(SiP3)2 by Materials Project

doi:10.17188/1685207

Title: Materials Data on Nd(SiP3)2 by Materials Project

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Abstract

NdSi2P5P crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of sixteen neodymium molecules; sixteen phosphine molecules; and four Si2P5 sheets oriented in the (0, 1, 0) direction. In each Si2P5 sheet, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.30 Å. In the second Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. In the third Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.28 Å. In the fourth Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. There are twelve inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the second P1+ site, P1+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1210127

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; Nd(SiP3)2; Nd-P-Si

OSTI Identifier:: 1685207

DOI:: https://doi.org/10.17188/1685207

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                    The Materials Project. Materials Data on Nd(SiP3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685207.

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                    The Materials Project. Materials Data on Nd(SiP3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685207

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                    The Materials Project. 2020.  
"Materials Data on Nd(SiP3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685207.  https://www.osti.gov/servlets/purl/1685207. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1685207,

  title        = {Materials Data on Nd(SiP3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdSi2P5P crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of sixteen neodymium molecules; sixteen phosphine molecules; and four Si2P5 sheets oriented in the (0, 1, 0) direction. In each Si2P5 sheet, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.30 Å. In the second Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. In the third Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.28 Å. In the fourth Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. There are twelve inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the second P1+ site, P1+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. In the third P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fourth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fifth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the sixth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the seventh P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the eighth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the ninth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the tenth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the eleventh P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the twelfth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom.},

  doi          = {10.17188/1685207},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1685207

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