Materials Data on Na2PrSiO5 by Materials Project

doi:10.17188/1754026

Title: Materials Data on Na2PrSiO5 by Materials Project

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Abstract

Na2PrSiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.96 Å. Pr4+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share corners with two equivalent PrO8 hexagonal bipyramids, corners with four equivalent SiO4 tetrahedra, edges with two equivalent PrO8 hexagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.43–2.59 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent PrO8 hexagonal bipyramids and an edgeedge with one PrO8 hexagonal bipyramid. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Pr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Pr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Pr4+,more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1210331

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; Na2PrSiO5; Na-O-Pr-Si

OSTI Identifier:: 1754026

DOI:: https://doi.org/10.17188/1754026

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                    The Materials Project. Materials Data on Na2PrSiO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1754026.

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                    The Materials Project. Materials Data on Na2PrSiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1754026

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                    The Materials Project. 2020.  
"Materials Data on Na2PrSiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1754026.  https://www.osti.gov/servlets/purl/1754026. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1754026,

  title        = {Materials Data on Na2PrSiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2PrSiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.96 Å. Pr4+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share corners with two equivalent PrO8 hexagonal bipyramids, corners with four equivalent SiO4 tetrahedra, edges with two equivalent PrO8 hexagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.43–2.59 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent PrO8 hexagonal bipyramids and an edgeedge with one PrO8 hexagonal bipyramid. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Pr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Pr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Pr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Pr4+ atoms.},

  doi          = {10.17188/1754026},

  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/10.17188/1754026

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