Materials Data on Ce2Zn2Sn2H3 by Materials Project

doi:10.17188/1740326

Title: Materials Data on Ce2Zn2Sn2H3 by Materials Project

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Abstract

Ce2Zn2Sn2H3 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ce2Zn2Sn2H3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a hexagonal planar geometry to six H atoms. There are three shorter (2.55 Å) and three longer (2.56 Å) Ce–H bond lengths. In the second Ce site, Ce is bonded in a distorted trigonal planar geometry to three equivalent Sn and three equivalent H atoms. All Ce–Sn bond lengths are 3.25 Å. All Ce–H bond lengths are 2.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.56 Å. The Zn–H bond length is 1.87 Å. In the second Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.57 Å. The Zn–H bond length is 1.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Zn atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1189370

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; Ce2Zn2Sn2H3; Ce-H-Sn-Zn

OSTI Identifier:: 1740326

DOI:: https://doi.org/10.17188/1740326

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                    The Materials Project. Materials Data on Ce2Zn2Sn2H3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740326.

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                    The Materials Project. Materials Data on Ce2Zn2Sn2H3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740326

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                    The Materials Project. 2020.  
"Materials Data on Ce2Zn2Sn2H3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740326.  https://www.osti.gov/servlets/purl/1740326. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740326,

  title        = {Materials Data on Ce2Zn2Sn2H3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce2Zn2Sn2H3 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ce2Zn2Sn2H3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a hexagonal planar geometry to six H atoms. There are three shorter (2.55 Å) and three longer (2.56 Å) Ce–H bond lengths. In the second Ce site, Ce is bonded in a distorted trigonal planar geometry to three equivalent Sn and three equivalent H atoms. All Ce–Sn bond lengths are 3.25 Å. All Ce–H bond lengths are 2.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.56 Å. The Zn–H bond length is 1.87 Å. In the second Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.57 Å. The Zn–H bond length is 1.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Zn atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Zn atoms. There are three inequivalent H sites. In the first H site, H is bonded to three equivalent Ce and one Zn atom to form a mixture of distorted edge and corner-sharing HCe3Zn trigonal pyramids. In the second H site, H is bonded in a distorted trigonal planar geometry to three equivalent Ce atoms. In the third H site, H is bonded to three equivalent Ce and one Zn atom to form a mixture of distorted edge and corner-sharing HCe3Zn trigonal pyramids.},

  doi          = {10.17188/1740326},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740326

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