Materials Data on Nd2CuTe2(SO7)2 by Materials Project

doi:10.17188/1733024

Title: Materials Data on Nd2CuTe2(SO7)2 by Materials Project

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Abstract

Nd2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.60 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.94 Å) Te–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fourth O2-more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1190435

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; Nd2CuTe2(SO7)2; Cu-Nd-O-S-Te

OSTI Identifier:: 1733024

DOI:: https://doi.org/10.17188/1733024

Citation Formats


                    The Materials Project. Materials Data on Nd2CuTe2(SO7)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1733024.

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                    The Materials Project. Materials Data on Nd2CuTe2(SO7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733024

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                    The Materials Project. 2019.  
"Materials Data on Nd2CuTe2(SO7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733024.  https://www.osti.gov/servlets/purl/1733024. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1733024,

  title        = {Materials Data on Nd2CuTe2(SO7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.60 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.94 Å) Te–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Cu2+, and one Te4+ atom.},

  doi          = {10.17188/1733024},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1733024

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