Materials Data on Dy5C2Br9 by Materials Project

doi:10.17188/1273855

Title: Materials Data on Dy5C2Br9 by Materials Project

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Abstract

Dy5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to four C3- and four Br1- atoms. There are two shorter (2.52 Å) and two longer (2.68 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.87–3.56 Å. In the second Dy3+ site, Dy3+ is bonded to two C3- and five Br1- atoms to form distorted DyC2Br5 pentagonal bipyramids that share corners with two DyCBr5 octahedra, edges with two DyCBr5 octahedra, an edgeedge with one DyC2Br5 pentagonal bipyramid, and a faceface with one DyC2Br5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.46 Å) and one longer (2.54 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.73–3.13 Å. In the third Dy3+ site, Dy3+ is bonded to one C3- and five Br1- atoms to form DyCBr5 octahedra that share a cornercorner with one DyCBr5 octahedra, a cornercorner with one DyC2Br5 pentagonal bipyramid, an edgeedge with one DyCBr5 octahedra, and edges with three DyC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. Themore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-567407

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; Dy5C2Br9; Br-C-Dy

OSTI Identifier:: 1273855

DOI:: https://doi.org/10.17188/1273855

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                    The Materials Project. Materials Data on Dy5C2Br9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273855.

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                    The Materials Project. Materials Data on Dy5C2Br9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273855

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                    The Materials Project. 2020.  
"Materials Data on Dy5C2Br9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273855.  https://www.osti.gov/servlets/purl/1273855. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1273855,

  title        = {Materials Data on Dy5C2Br9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Dy5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to four C3- and four Br1- atoms. There are two shorter (2.52 Å) and two longer (2.68 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.87–3.56 Å. In the second Dy3+ site, Dy3+ is bonded to two C3- and five Br1- atoms to form distorted DyC2Br5 pentagonal bipyramids that share corners with two DyCBr5 octahedra, edges with two DyCBr5 octahedra, an edgeedge with one DyC2Br5 pentagonal bipyramid, and a faceface with one DyC2Br5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.46 Å) and one longer (2.54 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.73–3.13 Å. In the third Dy3+ site, Dy3+ is bonded to one C3- and five Br1- atoms to form DyCBr5 octahedra that share a cornercorner with one DyCBr5 octahedra, a cornercorner with one DyC2Br5 pentagonal bipyramid, an edgeedge with one DyCBr5 octahedra, and edges with three DyC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Dy–C bond length is 2.22 Å. There are a spread of Dy–Br bond distances ranging from 2.75–3.12 Å. In the fourth Dy3+ site, Dy3+ is bonded to one C3- and five Br1- atoms to form distorted DyCBr5 octahedra that share a cornercorner with one DyCBr5 octahedra, a cornercorner with one DyC2Br5 pentagonal bipyramid, an edgeedge with one DyCBr5 octahedra, and edges with three DyC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Dy–C bond length is 2.22 Å. There are a spread of Dy–Br bond distances ranging from 2.75–3.10 Å. In the fifth Dy3+ site, Dy3+ is bonded to two C3- and five Br1- atoms to form distorted DyC2Br5 pentagonal bipyramids that share edges with four DyCBr5 octahedra and a faceface with one DyC2Br5 pentagonal bipyramid. There are one shorter (2.46 Å) and one longer (2.54 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.73–3.13 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Dy3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Dy3+ atoms. In the ninth Br1- site, Br1- is bonded in an L-shaped geometry to two Dy3+ atoms.},

  doi          = {10.17188/1273855},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1273855

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