Materials Data on La3CBr5 by Materials Project

doi:10.17188/1274457

Title: Materials Data on La3CBr5 by Materials Project

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Abstract

La3CBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one C4- and six Br1- atoms. The La–C bond length is 2.31 Å. There are a spread of La–Br bond distances ranging from 2.99–3.49 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one C4- and seven Br1- atoms. The La–C bond length is 2.32 Å. There are a spread of La–Br bond distances ranging from 3.16–3.31 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent C4- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.16–3.47 Å. C4- is bonded to four La3+ atoms to form CLa4 tetrahedra that share corners with five BrLa4 tetrahedra and an edgeedge with one CLa4 tetrahedra. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La3+ atoms to form distorted BrLa4 tetrahedra that share corners with six equivalent CLa4 tetrahedra and an edgeedge withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-568484

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; La3CBr5; Br-C-La

OSTI Identifier:: 1274457

DOI:: https://doi.org/10.17188/1274457

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                    The Materials Project. Materials Data on La3CBr5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274457.

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                    The Materials Project. Materials Data on La3CBr5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274457

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                    The Materials Project. 2020.  
"Materials Data on La3CBr5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274457.  https://www.osti.gov/servlets/purl/1274457. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1274457,

  title        = {Materials Data on La3CBr5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3CBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one C4- and six Br1- atoms. The La–C bond length is 2.31 Å. There are a spread of La–Br bond distances ranging from 2.99–3.49 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one C4- and seven Br1- atoms. The La–C bond length is 2.32 Å. There are a spread of La–Br bond distances ranging from 3.16–3.31 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent C4- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.16–3.47 Å. C4- is bonded to four La3+ atoms to form CLa4 tetrahedra that share corners with five BrLa4 tetrahedra and an edgeedge with one CLa4 tetrahedra. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La3+ atoms to form distorted BrLa4 tetrahedra that share corners with six equivalent CLa4 tetrahedra and an edgeedge with one BrLa4 tetrahedra. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded to four La3+ atoms to form BrLa4 tetrahedra that share corners with four equivalent CLa4 tetrahedra and an edgeedge with one BrLa4 tetrahedra. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms.},

  doi          = {10.17188/1274457},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274457

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