Materials Data on NdTe2BrO5 by Materials Project

doi:10.17188/1269829

Title: Materials Data on NdTe2BrO5 by Materials Project

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Abstract

NdTe2O5Br crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.94 Å) and four longer (2.13 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.14 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2-more »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-557410

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; NdTe2BrO5; Br-Nd-O-Te

OSTI Identifier:: 1269829

DOI:: https://doi.org/10.17188/1269829

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                    The Materials Project. Materials Data on NdTe2BrO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269829.

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                    The Materials Project. Materials Data on NdTe2BrO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269829

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                    The Materials Project. 2020.  
"Materials Data on NdTe2BrO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269829.  https://www.osti.gov/servlets/purl/1269829. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1269829,

  title        = {Materials Data on NdTe2BrO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdTe2O5Br crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.94 Å) and four longer (2.13 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.14 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Nd3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te4+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te4+ atoms.},

  doi          = {10.17188/1269829},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269829

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