Materials Data on Pr16Re25B24 by Materials Project

doi:10.17188/1708670

Title: Materials Data on Pr16Re25B24 by Materials Project

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Abstract

Pr16Re25B24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to one Pr and six B atoms. The Pr–Pr bond length is 3.20 Å. There are a spread of Pr–B bond distances ranging from 2.83–3.28 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to three Pr, nine Re, and six B atoms. There are one shorter (3.11 Å) and two longer (3.15 Å) Pr–Pr bond lengths. There are a spread of Pr–Re bond distances ranging from 3.10–3.44 Å. There are a spread of Pr–B bond distances ranging from 2.77–3.27 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to three Pr, nine Re, and six B atoms. There are one shorter (3.10 Å) and one longer (3.17 Å) Pr–Pr bond lengths. There are a spread of Pr–Re bond distances ranging from 3.10–3.43 Å. There are a spread of Pr–B bond distances ranging from 2.80–3.26 Å. In the fourth Pr site, Pr is bonded in a 6-coordinate geometry to one Pr and six B atoms. The Pr–Pr bond length is 3.20 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1220630

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; Pr16Re25B24; B-Pr-Re

OSTI Identifier:: 1708670

DOI:: https://doi.org/10.17188/1708670

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                    The Materials Project. Materials Data on Pr16Re25B24 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708670.

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                    The Materials Project. Materials Data on Pr16Re25B24 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708670

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                    The Materials Project. 2019.  
"Materials Data on Pr16Re25B24 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708670.  https://www.osti.gov/servlets/purl/1708670. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1708670,

  title        = {Materials Data on Pr16Re25B24 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr16Re25B24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to one Pr and six B atoms. The Pr–Pr bond length is 3.20 Å. There are a spread of Pr–B bond distances ranging from 2.83–3.28 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to three Pr, nine Re, and six B atoms. There are one shorter (3.11 Å) and two longer (3.15 Å) Pr–Pr bond lengths. There are a spread of Pr–Re bond distances ranging from 3.10–3.44 Å. There are a spread of Pr–B bond distances ranging from 2.77–3.27 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to three Pr, nine Re, and six B atoms. There are one shorter (3.10 Å) and one longer (3.17 Å) Pr–Pr bond lengths. There are a spread of Pr–Re bond distances ranging from 3.10–3.43 Å. There are a spread of Pr–B bond distances ranging from 2.80–3.26 Å. In the fourth Pr site, Pr is bonded in a 6-coordinate geometry to one Pr and six B atoms. The Pr–Pr bond length is 3.20 Å. There are a spread of Pr–B bond distances ranging from 2.80–3.28 Å. In the fifth Pr site, Pr is bonded in a 12-coordinate geometry to three Pr, nine Re, and six B atoms. There are a spread of Pr–Re bond distances ranging from 3.21–3.41 Å. All Pr–B bond lengths are 2.81 Å. In the sixth Pr site, Pr is bonded in a 12-coordinate geometry to three Pr, nine Re, and six B atoms. There are a spread of Pr–Re bond distances ranging from 3.30–3.42 Å. There are two shorter (2.83 Å) and four longer (2.84 Å) Pr–B bond lengths. There are nine inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to four Pr and four B atoms. There are two shorter (2.23 Å) and two longer (2.26 Å) Re–B bond lengths. In the second Re site, Re is bonded in a 2-coordinate geometry to four Pr and four B atoms. There are two shorter (2.23 Å) and two longer (2.26 Å) Re–B bond lengths. In the third Re site, Re is bonded in a 2-coordinate geometry to six Pr and four B atoms. There are two shorter (2.23 Å) and two longer (2.27 Å) Re–B bond lengths. In the fourth Re site, Re is bonded in a 2-coordinate geometry to two equivalent Pr and four B atoms. There are two shorter (2.23 Å) and two longer (2.26 Å) Re–B bond lengths. In the fifth Re site, Re is bonded in a distorted L-shaped geometry to two Pr and two equivalent B atoms. Both Re–B bond lengths are 2.24 Å. In the sixth Re site, Re is bonded in a distorted L-shaped geometry to four Pr, one Re, and two equivalent B atoms. The Re–Re bond length is 2.89 Å. Both Re–B bond lengths are 2.24 Å. In the seventh Re site, Re is bonded in a distorted L-shaped geometry to one Pr and two equivalent B atoms. Both Re–B bond lengths are 2.25 Å. In the eighth Re site, Re is bonded in a distorted L-shaped geometry to five Pr, one Re, and two equivalent B atoms. The Re–Re bond length is 2.88 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Re–B bond lengths. In the ninth Re site, Re is bonded in a cuboctahedral geometry to six Pr and six Re atoms. There are six inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to four Pr, four Re, and one B atom. The B–B bond length is 1.87 Å. In the second B site, B is bonded in a 7-coordinate geometry to four Pr, four Re, and one B atom. The B–B bond length is 1.88 Å. In the third B site, B is bonded in a 7-coordinate geometry to four Pr, four Re, and one B atom. The B–B bond length is 1.88 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Pr, two Re, and three B atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Pr, two Re, and three B atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) B–B bond length. In the sixth B site, B is bonded in a 9-coordinate geometry to four Pr, two Re, and three B atoms.},

  doi          = {10.17188/1708670},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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