Materials Data on La4Ni12B7 by Materials Project

doi:10.17188/1667219

Title: Materials Data on La4Ni12B7 by Materials Project

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Abstract

La4Ni12B7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of La–B bond distances ranging from 2.79–3.16 Å. In the second La+2.25+ site, La+2.25+ is bonded in a distorted bent 150 degrees geometry to two equivalent B3- atoms. Both La–B bond lengths are 2.75 Å. In the third La+2.25+ site, La+2.25+ is bonded in a single-bond geometry to one B3- atom. The La–B bond length is 2.80 Å. In the fourth La+2.25+ site, La+2.25+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of La–B bond distances ranging from 2.76–2.95 Å. There are eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.51 Å. In the second Ni1+ site, Ni1+ is bonded in a bent 120 degrees geometry to two B3- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni1+ site, Ni1+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1223643

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; La4Ni12B7; B-La-Ni

OSTI Identifier:: 1667219

DOI:: https://doi.org/10.17188/1667219

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                    The Materials Project. Materials Data on La4Ni12B7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1667219.

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                    The Materials Project. Materials Data on La4Ni12B7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667219

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                    The Materials Project. 2019.  
"Materials Data on La4Ni12B7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667219.  https://www.osti.gov/servlets/purl/1667219. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1667219,

  title        = {Materials Data on La4Ni12B7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La4Ni12B7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of La–B bond distances ranging from 2.79–3.16 Å. In the second La+2.25+ site, La+2.25+ is bonded in a distorted bent 150 degrees geometry to two equivalent B3- atoms. Both La–B bond lengths are 2.75 Å. In the third La+2.25+ site, La+2.25+ is bonded in a single-bond geometry to one B3- atom. The La–B bond length is 2.80 Å. In the fourth La+2.25+ site, La+2.25+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of La–B bond distances ranging from 2.76–2.95 Å. There are eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.51 Å. In the second Ni1+ site, Ni1+ is bonded in a bent 120 degrees geometry to two B3- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni1+ site, Ni1+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.24 Å. In the fourth Ni1+ site, Ni1+ is bonded in a water-like geometry to two B3- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Ni–B bond lengths. In the fifth Ni1+ site, Ni1+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.93–2.07 Å. In the sixth Ni1+ site, Ni1+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.52 Å. In the seventh Ni1+ site, Ni1+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.12 Å. In the eighth Ni1+ site, Ni1+ is bonded in a 2-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.17 Å. There are seven inequivalent B3- sites. In the first B3- site, B3- is bonded in a 6-coordinate geometry to one La+2.25+ and six Ni1+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent La+2.25+, six Ni1+, and one B3- atom. The B–B bond length is 1.86 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent La+2.25+, six Ni1+, and one B3- atom. The B–B bond length is 1.93 Å. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to six Ni1+ and one B3- atom. The B–B bond length is 1.78 Å. In the fifth B3- site, B3- is bonded in a 8-coordinate geometry to three La+2.25+, four Ni1+, and one B3- atom. In the sixth B3- site, B3- is bonded in a 8-coordinate geometry to three La+2.25+, four Ni1+, and one B3- atom. In the seventh B3- site, B3- is bonded in a 8-coordinate geometry to three La+2.25+, four Ni1+, and one B3- atom.},

  doi          = {10.17188/1667219},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1667219

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