Materials Data on Ca7Sn6 by Materials Project

doi:10.17188/1205626

Title: Materials Data on Ca7Sn6 by Materials Project

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Abstract

Ca7Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.17–3.37 Å. In the second Ca site, Ca is bonded to seven Sn atoms to form distorted CaSn7 pentagonal bipyramids that share corners with two equivalent CaSn6 octahedra, corners with two equivalent CaSn7 pentagonal bipyramids, faces with two equivalent CaSn6 octahedra, and faces with three equivalent CaSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ca–Sn bond distances ranging from 3.35–3.53 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.27–3.62 Å. In the fourth Ca site, Ca is bonded to six Sn atoms to form distorted CaSn6 octahedra that share corners with four equivalent CaSn6 octahedra, corners with four equivalent CaSn7 pentagonal bipyramids, and faces with four equivalent CaSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ca–Sn bond distances ranging from 3.13–3.62more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-31394

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; Ca7Sn6; Ca-Sn

OSTI Identifier:: 1205626

DOI:: https://doi.org/10.17188/1205626

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                    The Materials Project. Materials Data on Ca7Sn6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205626.

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                    The Materials Project. Materials Data on Ca7Sn6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205626

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                    The Materials Project. 2020.  
"Materials Data on Ca7Sn6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205626.  https://www.osti.gov/servlets/purl/1205626. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1205626,

  title        = {Materials Data on Ca7Sn6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca7Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.17–3.37 Å. In the second Ca site, Ca is bonded to seven Sn atoms to form distorted CaSn7 pentagonal bipyramids that share corners with two equivalent CaSn6 octahedra, corners with two equivalent CaSn7 pentagonal bipyramids, faces with two equivalent CaSn6 octahedra, and faces with three equivalent CaSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ca–Sn bond distances ranging from 3.35–3.53 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.27–3.62 Å. In the fourth Ca site, Ca is bonded to six Sn atoms to form distorted CaSn6 octahedra that share corners with four equivalent CaSn6 octahedra, corners with four equivalent CaSn7 pentagonal bipyramids, and faces with four equivalent CaSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ca–Sn bond distances ranging from 3.13–3.62 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.91 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two Sn atoms. The Sn–Sn bond length is 2.93 Å.},

  doi          = {10.17188/1205626},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205626

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