Materials Data on CaSnS3 by Materials Project

doi:10.17188/1311694

Title: Materials Data on CaSnS3 by Materials Project

Dataset
Other Related Research

Abstract

CaSnS3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. There are four shorter (3.54 Å) and eight longer (3.55 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. All Ca–S bond lengths are 3.54 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra and faces with eight CaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.51 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to four Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a linear geometry to fourmore » Ca2+ and two equivalent Sn4+ atoms.« less

Authors:: The Materials Project

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

Other Number(s):: mp-866816

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; CaSnS3; Ca-S-Sn

OSTI Identifier:: 1311694

DOI:: https://doi.org/10.17188/1311694

Citation Formats


                    The Materials Project. Materials Data on CaSnS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311694.

Copy to clipboard


                    The Materials Project. Materials Data on CaSnS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311694

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CaSnS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311694.  https://www.osti.gov/servlets/purl/1311694. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1311694,

  title        = {Materials Data on CaSnS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSnS3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. There are four shorter (3.54 Å) and eight longer (3.55 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. All Ca–S bond lengths are 3.54 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra and faces with eight CaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.51 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to four Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a linear geometry to four Ca2+ and two equivalent Sn4+ atoms.},

  doi          = {10.17188/1311694},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

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

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

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1311694

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on CaSnS3 by Materials Project

Dataset The Materials Project

CaSnS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent CaS7 pentagonal bipyramids, corners with five equivalent SnS5 trigonal bipyramids, edges with four equivalent CaS7 pentagonal bipyramids, and edges with three equivalent SnS5 trigonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.80–3.19 Å. Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with five equivalent CaS7 pentagonal bipyramids, corners with two equivalent SnS5 trigonal bipyramids, edges with three equivalentmore »« less
Materials Data on CaSnS3 by Materials Project

Dataset The Materials Project

CaSnS3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–2.97 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.26 Å. In the third Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 hexagonal pyramids that share corners with two equivalent CaS7 hexagonalmore »« less
Materials Data on CaSnS3 by Materials Project

Dataset The Materials Project

CaSnS3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are three shorter (2.86 Å) and three longer (2.92 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.85 Å) and three longer (3.03 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to sixmore »« less
Materials Data on CaSnS3 by Materials Project

Dataset The Materials Project

CaSnS3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.72–3.34 Å. In the second Ca2+ site, Ca2+ is bonded to eight S2- atoms to form distorted CaS8 hexagonal bipyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS5 trigonal bipyramid, edges with four CaS7 pentagonal bipyramids, an edgeedge with one SnS4 tetrahedra, and a faceface with one SnS4 trigonal pyramid. Themore »« less
Materials Data on CaSnS3 by Materials Project

Dataset The Materials Project

CaSnS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one CaS6 octahedra, an edgeedge with one CaS6 pentagonal pyramid, an edgeedge with one SnS5 trigonal bipyramid, and an edgeedge with one SnS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ca–S bond distances ranging from 2.81–2.87 Å. In themore »« less

Similar Records