Materials Data on Ti3Fe(PO4)6 by Materials Project

doi:10.17188/1303133

Title: Materials Data on Ti3Fe(PO4)6 by Materials Project

Abstract

Ti3Fe(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.96 Å) Ti–O bond length. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Ti–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (1.99 Å) Fe–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedramore »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-775436

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; Ti3Fe(PO4)6; Fe-O-P-Ti

OSTI Identifier:: 1303133

DOI:: 10.17188/1303133

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                    The Materials Project. Materials Data on Ti3Fe(PO4)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1303133.

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                    The Materials Project. Materials Data on Ti3Fe(PO4)6 by Materials Project.  United States.  doi:10.17188/1303133.

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                    The Materials Project. 2020.  
"Materials Data on Ti3Fe(PO4)6 by Materials Project".  United States.  doi:10.17188/1303133.  https://www.osti.gov/servlets/purl/1303133. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1303133,

  title        = {Materials Data on Ti3Fe(PO4)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3Fe(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.96 Å) Ti–O bond length. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Ti–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (1.99 Å) Fe–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.},

  doi          = {10.17188/1303133},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)