Materials Data on InSnBr3 by Materials Project

doi:10.17188/1749538

Title: Materials Data on InSnBr3 by Materials Project

Abstract

InSnBr3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.42–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.01–3.52 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.09–3.43 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.92–3.29 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.98–3.25 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.17 Å. In the fourth Sn2+ site, Sn2+more »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1224379

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; InSnBr3; Br-In-Sn

OSTI Identifier:: 1749538

DOI:: https://doi.org/10.17188/1749538

Citation Formats


                    The Materials Project. Materials Data on InSnBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749538.

Copy to clipboard


                    The Materials Project. Materials Data on InSnBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749538

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on InSnBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749538.  https://www.osti.gov/servlets/purl/1749538. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1749538,

  title        = {Materials Data on InSnBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {InSnBr3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.42–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.01–3.52 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.09–3.43 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.92–3.29 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.98–3.25 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.17 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sn–Br bond distances ranging from 3.19–3.25 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.81 Å) and two longer (3.20 Å) Sn–Br bond lengths. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded to two equivalent In1+ and two Sn2+ atoms to form distorted edge-sharing BrIn2Sn2 tetrahedra. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fourth Br1- site, Br1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the fifth Br1- site, Br1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one In1+ and three Sn2+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and two Sn2+ atoms.},

  doi          = {10.17188/1749538},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1749538

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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

Materials Data on InSnBr3 by Materials Project

Dataset The Materials Project

InIn15(SnBr3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one indium molecule and one In15(SnBr3)16 framework. In the In15(SnBr3)16 framework, there are fifteen inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.44–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) In–Br bond lengths. In the third In1+ site, In1+ is bonded in amore »« less
Materials Data on InSnBr3 by Materials Project

Dataset The Materials Project

InSnBr3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.12–3.18 Å. Sn2+ is bonded to six Br1- atoms to form corner-sharing SnBr6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Sn–Br bond distances ranging from 2.81–3.21 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to one In1+ and two equivalent Sn2+ atoms. In the second Br1- site, Br1- ismore »« less
Materials Data on InSnBr3 by Materials Project

Dataset The Materials Project

InSnBr3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. In1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. There are three shorter (3.32 Å) and three longer (3.44 Å) In–Br bond lengths. Sn2+ is bonded to six equivalent Br1- atoms to form corner-sharing SnBr6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are three shorter (2.87 Å) and three longer (3.16 Å) Sn–Br bond lengths. Br1- is bonded in a 4-coordinate geometry to two equivalent In1+ and two equivalent Sn2+ 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

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)