Materials Data on NaPr(Si3O7)2 by Materials Project

doi:10.17188/1269710

Title: Materials Data on NaPr(Si3O7)2 by Materials Project

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Abstract

NaPr(Si3O7)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.81 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.68 Å) Na–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.83 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. Inmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-557126

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; NaPr(Si3O7)2; Na-O-Pr-Si

OSTI Identifier:: 1269710

DOI:: https://doi.org/10.17188/1269710

Citation Formats


                    The Materials Project. Materials Data on NaPr(Si3O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269710.

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                    The Materials Project. Materials Data on NaPr(Si3O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269710

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                    The Materials Project. 2020.  
"Materials Data on NaPr(Si3O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269710.  https://www.osti.gov/servlets/purl/1269710. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1269710,

  title        = {Materials Data on NaPr(Si3O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaPr(Si3O7)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.81 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.68 Å) Na–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.83 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two Si4+ atoms.},

  doi          = {10.17188/1269710},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269710

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