Materials Data on Pr23Mg4Rh7 by Materials Project

doi:10.17188/1662845

Title: Materials Data on Pr23Mg4Rh7 by Materials Project

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Abstract

Mg4Pr23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Pr bond distances ranging from 3.47–3.71 Å. In the second Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Pr bond distances ranging from 3.46–3.74 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both Pr–Rh bond lengths are 2.91 Å. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.97 Å) and one longer (3.04 Å) Pr–Rh bond lengths. In the third Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.87 Å) and one longermore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1210296

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; Pr23Mg4Rh7; Mg-Pr-Rh

OSTI Identifier:: 1662845

DOI:: https://doi.org/10.17188/1662845

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                    The Materials Project. Materials Data on Pr23Mg4Rh7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662845.

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                    The Materials Project. Materials Data on Pr23Mg4Rh7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662845

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                    The Materials Project. 2020.  
"Materials Data on Pr23Mg4Rh7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662845.  https://www.osti.gov/servlets/purl/1662845. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1662845,

  title        = {Materials Data on Pr23Mg4Rh7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg4Pr23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Pr bond distances ranging from 3.47–3.71 Å. In the second Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Pr bond distances ranging from 3.46–3.74 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both Pr–Rh bond lengths are 2.91 Å. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.97 Å) and one longer (3.04 Å) Pr–Rh bond lengths. In the third Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.87 Å) and one longer (2.92 Å) Pr–Rh bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Mg and three Rh atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Pr–Rh bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to one Mg and two equivalent Rh atoms. Both Pr–Rh bond lengths are 3.66 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Pr–Rh bond lengths are 2.95 Å. In the seventh Pr site, Pr is bonded in a distorted water-like geometry to one Mg and four Rh atoms. There are two shorter (2.89 Å) and two longer (3.63 Å) Pr–Rh bond lengths. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg and two Rh atoms. There are one shorter (3.52 Å) and one longer (3.65 Å) Pr–Rh bond lengths. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Pr–Rh bond lengths are 2.90 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms.},

  doi          = {10.17188/1662845},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1662845

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