Materials Data on Ta5CrNiS10 by Materials Project

doi:10.17188/1757670

Title: Materials Data on Ta5CrNiS10 by Materials Project

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Abstract

Ta2CrS4Ta2NiS4TaS2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Ta2CrS4 sheets oriented in the (0, 0, 1) direction; two Ta2NiS4 sheets oriented in the (0, 0, 1) direction; and two TaS2 sheets oriented in the (0, 0, 1) direction. In each Ta2CrS4 sheet, Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent CrS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.48 Å) and three longer (2.52 Å) Ta–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent CrS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Cr–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta3+ and three equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing STa3Cr3 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1219081

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; Ta5CrNiS10; Cr-Ni-S-Ta

OSTI Identifier:: 1757670

DOI:: https://doi.org/10.17188/1757670

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                    The Materials Project. Materials Data on Ta5CrNiS10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757670.

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                    The Materials Project. Materials Data on Ta5CrNiS10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757670

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                    The Materials Project. 2020.  
"Materials Data on Ta5CrNiS10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757670.  https://www.osti.gov/servlets/purl/1757670. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757670,

  title        = {Materials Data on Ta5CrNiS10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta2CrS4Ta2NiS4TaS2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Ta2CrS4 sheets oriented in the (0, 0, 1) direction; two Ta2NiS4 sheets oriented in the (0, 0, 1) direction; and two TaS2 sheets oriented in the (0, 0, 1) direction. In each Ta2CrS4 sheet, Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent CrS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.48 Å) and three longer (2.52 Å) Ta–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent CrS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Cr–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta3+ and three equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing STa3Cr3 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In each Ta2NiS4 sheet, there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ta–S bond lengths are 2.48 Å. In the second Ta3+ site, Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ta–S bond lengths are 2.48 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve TaS6 pentagonal pyramids, edges with six equivalent NiS6 octahedra, and faces with two TaS6 pentagonal pyramids. All Ni–S bond lengths are 2.38 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the third S2- site, S2- is bonded to three equivalent Ta3+ and three equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing STa3Ni3 pentagonal pyramids. In the fourth S2- site, S2- is bonded to three equivalent Ta3+ and three equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing STa3Ni3 pentagonal pyramids. In each TaS2 sheet, Ta3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms.},

  doi          = {10.17188/1757670},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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