Materials Data on Na4CuTe2O29 by Materials Project

doi:10.17188/1677238

Title: Materials Data on Na4CuTe2O29 by Materials Project

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Abstract

Na4CuTe2O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TeO5 square pyramid, corners with three equivalent ONaCuTeO tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and an edgeedge with one TeO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.91 Å) and two longer (2.01 Å) Cu–O bond length. Te is bonded to five O atoms to form distorted TeO5 square pyramids that share a cornercorner with one NaO8 hexagonal bipyramid and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Te–O bond distances ranging from 2.05–2.38 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a linear geometry tomore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1181182

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; Na4CuTe2O29; Cu-Na-O-Te

OSTI Identifier:: 1677238

DOI:: https://doi.org/10.17188/1677238

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                    The Materials Project. Materials Data on Na4CuTe2O29 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677238.

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                    The Materials Project. Materials Data on Na4CuTe2O29 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677238

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                    The Materials Project. 2020.  
"Materials Data on Na4CuTe2O29 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677238.  https://www.osti.gov/servlets/purl/1677238. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1677238,

  title        = {Materials Data on Na4CuTe2O29 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4CuTe2O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TeO5 square pyramid, corners with three equivalent ONaCuTeO tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and an edgeedge with one TeO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.91 Å) and two longer (2.01 Å) Cu–O bond length. Te is bonded to five O atoms to form distorted TeO5 square pyramids that share a cornercorner with one NaO8 hexagonal bipyramid and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Te–O bond distances ranging from 2.05–2.38 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent O atoms. Both O–O bond lengths are 1.78 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded to one Na, one Cu, one Te, and one O atom to form distorted ONaCuTeO tetrahedra that share corners with three equivalent NaO8 hexagonal bipyramids and a cornercorner with one ONaCuTeO tetrahedra. The O–O bond length is 1.40 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.36 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Te, and one O atom. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Te, and one O atom. The O–O bond length is 1.47 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom.},

  doi          = {10.17188/1677238},

  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/10.17188/1677238

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