Materials Data on Ho2MgS4 by Materials Project

doi:10.17188/1707926

Title: Materials Data on Ho2MgS4 by Materials Project

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Abstract

MgHo2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 trigonal pyramids that share corners with three equivalent HoS6 pentagonal pyramids and a faceface with one HoS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.34–2.47 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–3.23 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form distorted HoS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent HoS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Ho–S bond distances ranging from 2.57–2.86 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Ho3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Ho3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to onemore » Mg2+ and three Ho3+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1232304

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; Ho2MgS4; Ho-Mg-S

OSTI Identifier:: 1707926

DOI:: https://doi.org/10.17188/1707926

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                    The Materials Project. Materials Data on Ho2MgS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707926.

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                    The Materials Project. Materials Data on Ho2MgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707926

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                    The Materials Project. 2020.  
"Materials Data on Ho2MgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707926.  https://www.osti.gov/servlets/purl/1707926. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1707926,

  title        = {Materials Data on Ho2MgS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgHo2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 trigonal pyramids that share corners with three equivalent HoS6 pentagonal pyramids and a faceface with one HoS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.34–2.47 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–3.23 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form distorted HoS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent HoS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Ho–S bond distances ranging from 2.57–2.86 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Ho3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Ho3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ho3+ atoms.},

  doi          = {10.17188/1707926},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1707926

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Materials Data on Ho2MgS4 by Materials Project

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