Materials Data on Ta2Ni3Se8 by Materials Project

doi:10.17188/1265141

Title: Materials Data on Ta2Ni3Se8 by Materials Project

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Abstract

Ta2Ni3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent NiSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four Se2- atoms. All Ni–Se bond lengths are 2.35 Å. In the second Ni2+ site, Ni2+ is bonded to five Se2- atoms to form NiSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are four shorter (2.38 Å) and one longer (2.49 Å) Ni–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Ni2+ atoms. In the third Se2- site, Se2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-541509

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; Ta2Ni3Se8; Ni-Se-Ta

OSTI Identifier:: 1265141

DOI:: https://doi.org/10.17188/1265141

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                    The Materials Project. Materials Data on Ta2Ni3Se8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265141.

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                    The Materials Project. Materials Data on Ta2Ni3Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265141

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                    The Materials Project. 2020.  
"Materials Data on Ta2Ni3Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265141.  https://www.osti.gov/servlets/purl/1265141. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1265141,

  title        = {Materials Data on Ta2Ni3Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta2Ni3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent NiSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four Se2- atoms. All Ni–Se bond lengths are 2.35 Å. In the second Ni2+ site, Ni2+ is bonded to five Se2- atoms to form NiSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are four shorter (2.38 Å) and one longer (2.49 Å) Ni–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Ni2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms.},

  doi          = {10.17188/1265141},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1265141

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