Materials Data on CaSn2S5 by Materials Project

doi:10.17188/1743764

Title: Materials Data on CaSn2S5 by Materials Project

Dataset
Other Related Research

Abstract

CaSn2S5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two CaSn2S5 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.14 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent SnS6 octahedra and corners with four equivalent SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–S bond distances ranging from 2.51–2.71 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Sn–S bond distances ranging from 2.40–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1100369

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; CaSn2S5; Ca-S-Sn

OSTI Identifier:: 1743764

DOI:: https://doi.org/10.17188/1743764

Citation Formats


                    The Materials Project. Materials Data on CaSn2S5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743764.

Copy to clipboard


                    The Materials Project. Materials Data on CaSn2S5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743764

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CaSn2S5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743764.  https://www.osti.gov/servlets/purl/1743764. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1743764,

  title        = {Materials Data on CaSn2S5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSn2S5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two CaSn2S5 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.14 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent SnS6 octahedra and corners with four equivalent SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–S bond distances ranging from 2.51–2.71 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Sn–S bond distances ranging from 2.40–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms.},

  doi          = {10.17188/1743764},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1743764

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CaSn2S5 by Materials Project

Dataset The Materials Project

CaSn2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with two equivalent SnS5 trigonal bipyramids, an edgeedge with one CaS6 octahedra, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 82°. There are a spread of Ca–S bond distances ranging from 2.71–2.96 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread ofmore »« less
Materials Data on CaSn2S5 by Materials Project

Dataset The Materials Project

CaSn2S5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Ca–S bond lengths are 3.25 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.43 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the second S2- site, S2- is bonded inmore »« less
Materials Data on CaSn2S5 by Materials Project

Dataset The Materials Project

CaSn2S5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.14 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent SnS5 square pyramids and edges with two equivalent SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5more »« less
Materials Data on CaSn2S5 by Materials Project

Dataset The Materials Project

CaSn2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.87–3.26 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 2.84–3.49 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners withmore »« less
Materials Data on CaSn2S5 by Materials Project

Dataset The Materials Project

CaSn2S5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (2.99 Å) and two longer (3.53 Å) Ca–S bond lengths. In the second 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 2.85–3.37 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 pentagonal pyramidsmore »« less

Similar Records