Materials Data on Ca2PrO4 by Materials Project

doi:10.17188/1290112

Title: Materials Data on Ca2PrO4 by Materials Project

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Abstract

Ca2PrO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.50 Å. Pr4+ is bonded to six O2- atoms to form edge-sharing PrO6 octahedra. There are two shorter (2.35 Å) and four longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Pr4+ atom to form OCa4Pr square pyramids that share corners with five equivalent OCa4Pr square pyramids, corners with eight equivalent OCa2Pr2 trigonal pyramids, edges with four equivalent OCa4Pr square pyramids, and edges with two equivalent OCa2Pr2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pr4+ atoms to form distorted OCa2Pr2 trigonal pyramids that share corners with eight equivalent OCa4Pr square pyramids, corners with four equivalent OCa2Pr2 trigonal pyramids, edges with two equivalent OCa4Pr square pyramids, and edges with two equivalent OCa2Pr2 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-755624

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; Ca2PrO4; Ca-O-Pr

OSTI Identifier:: 1290112

DOI:: https://doi.org/10.17188/1290112

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                    The Materials Project. Materials Data on Ca2PrO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290112.

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                    The Materials Project. Materials Data on Ca2PrO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290112

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                    The Materials Project. 2020.  
"Materials Data on Ca2PrO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290112.  https://www.osti.gov/servlets/purl/1290112. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1290112,

  title        = {Materials Data on Ca2PrO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2PrO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.50 Å. Pr4+ is bonded to six O2- atoms to form edge-sharing PrO6 octahedra. There are two shorter (2.35 Å) and four longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Pr4+ atom to form OCa4Pr square pyramids that share corners with five equivalent OCa4Pr square pyramids, corners with eight equivalent OCa2Pr2 trigonal pyramids, edges with four equivalent OCa4Pr square pyramids, and edges with two equivalent OCa2Pr2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pr4+ atoms to form distorted OCa2Pr2 trigonal pyramids that share corners with eight equivalent OCa4Pr square pyramids, corners with four equivalent OCa2Pr2 trigonal pyramids, edges with two equivalent OCa4Pr square pyramids, and edges with two equivalent OCa2Pr2 trigonal pyramids.},

  doi          = {10.17188/1290112},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290112

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