Materials Data on CaSnO3 by Materials Project

doi:10.17188/1207943

Title: Materials Data on CaSnO3 by Materials Project

Dataset
Other Related Research

Abstract

CaSnO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent SnO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are three shorter (2.31 Å) and three longer (2.49 Å) Ca–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent SnO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.09 Å) and three longer (2.15 Å) Sn–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-4190

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; CaSnO3; Ca-O-Sn

OSTI Identifier:: 1207943

DOI:: https://doi.org/10.17188/1207943

Citation Formats


                    The Materials Project. Materials Data on CaSnO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207943.

Copy to clipboard


                    The Materials Project. Materials Data on CaSnO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207943

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CaSnO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207943.  https://www.osti.gov/servlets/purl/1207943. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1207943,

  title        = {Materials Data on CaSnO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSnO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent SnO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are three shorter (2.31 Å) and three longer (2.49 Å) Ca–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent SnO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.09 Å) and three longer (2.15 Å) Sn–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.},

  doi          = {10.17188/1207943},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1207943

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CaSnO3 by Materials Project

Dataset The Materials Project

CaSnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.85 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are two shorter (2.09 Å) and four longer (2.10 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+more »« less
Materials Data on CaSnO3 by Materials Project

Dataset The Materials Project

CaSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Ca–O bond lengths are 2.88 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.03 Å. O2- ismore »« less
Materials Data on CaSnO3 by Materials Project

Dataset The Materials Project

CaSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one tin powder molecule and one CaO3 framework. In the CaO3 framework, Ca2+ is bonded to six equivalent O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.17 Å. O2- is bonded in a linear geometry to two equivalent Ca2+ atoms.
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.

Similar Records