Materials Data on Sr3CaZr16(PO4)24 by Materials Project

doi:10.17188/1727239

Title: Materials Data on Sr3CaZr16(PO4)24 by Materials Project

Abstract

Sr3CaZr16(PO4)24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted hexagonal planar geometry to six O atoms. All Sr–O bond lengths are 2.57 Å. In the second Sr site, Sr is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Sr–O bond lengths are 2.57 Å. Ca is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Ca–O bond lengths are 2.51 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.13 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.14 Å) Zr–O bond lengths. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å)more »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1218809

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; Sr3CaZr16(PO4)24; Ca-O-P-Sr-Zr

OSTI Identifier:: 1727239

DOI:: https://doi.org/10.17188/1727239

Citation Formats


                    The Materials Project. Materials Data on Sr3CaZr16(PO4)24 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1727239.

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                    The Materials Project. Materials Data on Sr3CaZr16(PO4)24 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727239

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                    The Materials Project. 2019.  
"Materials Data on Sr3CaZr16(PO4)24 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727239.  https://www.osti.gov/servlets/purl/1727239. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1727239,

  title        = {Materials Data on Sr3CaZr16(PO4)24 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3CaZr16(PO4)24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted hexagonal planar geometry to six O atoms. All Sr–O bond lengths are 2.57 Å. In the second Sr site, Sr is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Sr–O bond lengths are 2.57 Å. Ca is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Ca–O bond lengths are 2.51 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.13 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.14 Å) Zr–O bond lengths. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.18 Å) Zr–O bond lengths. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.17 Å) Zr–O bond lengths. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.17 Å) Zr–O bond lengths. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.19 Å) Zr–O bond lengths. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. The O–Zr bond length is 2.13 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. The O–Zr bond length is 2.08 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.},

  doi          = {10.17188/1727239},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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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)