Materials Data on PrSiAs3 by Materials Project

doi:10.17188/1653767

Title: Materials Data on PrSiAs3 by Materials Project

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Abstract

PrSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.37 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four Pr3+ and one Si4+more »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1202224

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; PrSiAs3; As-Pr-Si

OSTI Identifier:: 1653767

DOI:: https://doi.org/10.17188/1653767

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                    The Materials Project. Materials Data on PrSiAs3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1653767.

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                    The Materials Project. Materials Data on PrSiAs3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653767

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                    The Materials Project. 2019.  
"Materials Data on PrSiAs3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653767.  https://www.osti.gov/servlets/purl/1653767. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1653767,

  title        = {Materials Data on PrSiAs3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.37 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsPr4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsPr4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a distorted hexagonal planar geometry to four Pr3+ and two equivalent As+2.33- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) As–As bond lengths. In the sixth As+2.33- site, As+2.33- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent As+2.33- atoms.},

  doi          = {10.17188/1653767},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1653767

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