Materials Data on Na2Pr4Br9NO by Materials Project

doi:10.17188/1283997

Title: Materials Data on Na2Pr4Br9NO by Materials Project

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Abstract

Na2Pr4NOBr9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 3.00–3.16 Å. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 2.98–3.18 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.36 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 3.04–3.25 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.35 Å. The Pr–O bond length is 2.41 Å. There are a spread of Pr–Br bond distances ranging from 3.00–3.32 Å. In the third Pr3+ site, Pr3+ is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-684783

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; Na2Pr4Br9NO; Br-N-Na-O-Pr

OSTI Identifier:: 1283997

DOI:: https://doi.org/10.17188/1283997

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                    The Materials Project. Materials Data on Na2Pr4Br9NO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283997.

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                    The Materials Project. Materials Data on Na2Pr4Br9NO by Materials Project.  United States.  doi:https://doi.org/10.17188/1283997

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                    The Materials Project. 2020.  
"Materials Data on Na2Pr4Br9NO by Materials Project".  United States.  doi:https://doi.org/10.17188/1283997.  https://www.osti.gov/servlets/purl/1283997. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1283997,

  title        = {Materials Data on Na2Pr4Br9NO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2Pr4NOBr9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 3.00–3.16 Å. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 2.98–3.18 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.36 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 3.04–3.25 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.35 Å. The Pr–O bond length is 2.41 Å. There are a spread of Pr–Br bond distances ranging from 3.00–3.32 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and four Br1- atoms. The Pr–N bond length is 2.31 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 3.05–3.22 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and four Br1- atoms. The Pr–N bond length is 2.36 Å. The Pr–O bond length is 2.36 Å. There are one shorter (3.10 Å) and three longer (3.14 Å) Pr–Br bond lengths. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share edges with two equivalent OPr4 tetrahedra. O2- is bonded to four Pr3+ atoms to form distorted OPr4 tetrahedra that share edges with two equivalent NPr4 tetrahedra. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Na1+ and two Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Na1+ and two Pr3+ atoms. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and two Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and two Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Pr3+ atoms.},

  doi          = {10.17188/1283997},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1283997

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