Materials Data on Ho2CdS4 by Materials Project

doi:10.17188/1206880

Title: Materials Data on Ho2CdS4 by Materials Project

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Abstract

CdHo2S4 crystallizes in the tetragonal I-4m2 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, edges with four equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.71 Å) and four longer (2.75 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent HoS6 octahedra, edges with four equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.68 Å) and four longer (2.75 Å) Ho–S bond lengths. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent HoS6 octahedra, corners with four equivalent CdS6 octahedra, and edges with eight HoS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.75 Å) and two longer (2.82 Å) Cd–S bond lengths. There are two inequivalent S2- sites.more »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-34735

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; Ho2CdS4; Cd-Ho-S

OSTI Identifier:: 1206880

DOI:: https://doi.org/10.17188/1206880

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                    The Materials Project. Materials Data on Ho2CdS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206880.

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                    The Materials Project. Materials Data on Ho2CdS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206880

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                    The Materials Project. 2020.  
"Materials Data on Ho2CdS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206880.  https://www.osti.gov/servlets/purl/1206880. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1206880,

  title        = {Materials Data on Ho2CdS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdHo2S4 crystallizes in the tetragonal I-4m2 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, edges with four equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.71 Å) and four longer (2.75 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent HoS6 octahedra, edges with four equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.68 Å) and four longer (2.75 Å) Ho–S bond lengths. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent HoS6 octahedra, corners with four equivalent CdS6 octahedra, and edges with eight HoS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.75 Å) and two longer (2.82 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to three Ho3+ and one Cd2+ atom. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SHo3Cd2 square pyramids.},

  doi          = {10.17188/1206880},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206880

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