Materials Data on Ca3SnH2 by Materials Project

doi:10.17188/1316584

Title: Materials Data on Ca3SnH2 by Materials Project

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Abstract

Ca3SnH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two equivalent Sn and four equivalent H atoms. Both Ca–Sn bond lengths are 3.47 Å. All Ca–H bond lengths are 2.26 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to three equivalent Sn and two equivalent H atoms. There are two shorter (3.32 Å) and one longer (3.46 Å) Ca–Sn bond lengths. Both Ca–H bond lengths are 2.24 Å. Sn is bonded in a 8-coordinate geometry to eight Ca atoms. H is bonded to four Ca atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-984605

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; Ca3SnH2; Ca-H-Sn

OSTI Identifier:: 1316584

DOI:: https://doi.org/10.17188/1316584

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                    The Materials Project. Materials Data on Ca3SnH2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316584.

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                    The Materials Project. Materials Data on Ca3SnH2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316584

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                    The Materials Project. 2020.  
"Materials Data on Ca3SnH2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316584.  https://www.osti.gov/servlets/purl/1316584. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1316584,

  title        = {Materials Data on Ca3SnH2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3SnH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two equivalent Sn and four equivalent H atoms. Both Ca–Sn bond lengths are 3.47 Å. All Ca–H bond lengths are 2.26 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to three equivalent Sn and two equivalent H atoms. There are two shorter (3.32 Å) and one longer (3.46 Å) Ca–Sn bond lengths. Both Ca–H bond lengths are 2.24 Å. Sn is bonded in a 8-coordinate geometry to eight Ca atoms. H is bonded to four Ca atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra.},

  doi          = {10.17188/1316584},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316584

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