Materials Data on Tb10B2Br15 by Materials Project

doi:10.17188/1204294

Title: Materials Data on Tb10B2Br15 by Materials Project

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Abstract

Tb10B2Br15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with four TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.14 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with five TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 Å. In the third Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedral tilt angles are 6°. The Tb–B bond length is 2.55 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 Å. In the fourth Tb site, Tb is bonded to one B and fivemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-29846

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; Tb10B2Br15; B-Br-Tb

OSTI Identifier:: 1204294

DOI:: https://doi.org/10.17188/1204294

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                    The Materials Project. Materials Data on Tb10B2Br15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204294.

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                    The Materials Project. Materials Data on Tb10B2Br15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204294

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                    The Materials Project. 2020.  
"Materials Data on Tb10B2Br15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204294.  https://www.osti.gov/servlets/purl/1204294. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1204294,

  title        = {Materials Data on Tb10B2Br15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb10B2Br15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with four TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.14 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with five TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 Å. In the third Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedral tilt angles are 6°. The Tb–B bond length is 2.55 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 Å. In the fourth Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.88–3.18 Å. In the fifth Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of edge and corner-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are one shorter (2.66 Å) and one longer (2.68 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.95–3.10 Å. B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a square co-planar geometry to four Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the seventh Br site, Br is bonded in a rectangular see-saw-like geometry to four Tb atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.},

  doi          = {10.17188/1204294},

  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/10.17188/1204294

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