Materials Data on Zr2TiSnO8 by Materials Project

doi:10.17188/1746943

Title: Materials Data on Zr2TiSnO8 by Materials Project

Abstract

Zr2TiSnO8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are four shorter (2.08 Å) and two longer (2.20 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–O bond distances ranging from 2.03–2.35 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. Sn4+ is bonded to six O2- atoms tomore »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-1215607

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; Zr2TiSnO8; O-Sn-Ti-Zr

OSTI Identifier:: 1746943

DOI:: https://doi.org/10.17188/1746943

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                    The Materials Project. Materials Data on Zr2TiSnO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746943.

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                    The Materials Project. Materials Data on Zr2TiSnO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746943

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                    The Materials Project. 2020.  
"Materials Data on Zr2TiSnO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746943.  https://www.osti.gov/servlets/purl/1746943. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1746943,

  title        = {Materials Data on Zr2TiSnO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2TiSnO8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are four shorter (2.08 Å) and two longer (2.20 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–O bond distances ranging from 2.03–2.35 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are two shorter (2.06 Å) and four longer (2.13 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+, one Ti4+, and one Sn4+ atom.},

  doi          = {10.17188/1746943},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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 »

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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)