Materials Data on Ho2ZnS4 by Materials Project

doi:10.17188/1656432

Title: Materials Data on Ho2ZnS4 by Materials Project

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Abstract

Ho2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four equivalent HoS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four HoS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with eight HoS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent HoS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six HoS6 octahedra and edges with three HoS6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Zn–S bond distances ranging from 2.30–2.41 Å. There are three inequivalent S2- sites. In the first S2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-1193207

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; Ho2ZnS4; Ho-S-Zn

OSTI Identifier:: 1656432

DOI:: https://doi.org/10.17188/1656432

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                    The Materials Project. Materials Data on Ho2ZnS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656432.

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                    The Materials Project. Materials Data on Ho2ZnS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656432

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                    The Materials Project. 2020.  
"Materials Data on Ho2ZnS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656432.  https://www.osti.gov/servlets/purl/1656432. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1656432,

  title        = {Materials Data on Ho2ZnS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four equivalent HoS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four HoS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with eight HoS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent HoS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six HoS6 octahedra and edges with three HoS6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Zn–S bond distances ranging from 2.30–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Zn2+ atom. In the second S2- site, S2- is bonded to three Ho3+ and one Zn2+ atom to form distorted corner-sharing SHo3Zn trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Zn2+ atom.},

  doi          = {10.17188/1656432},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1656432

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