Materials Data on La2Bi2O7 by Materials Project

doi:10.17188/1301518

Title: Materials Data on La2Bi2O7 by Materials Project

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Abstract

La2Bi2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.64 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.69 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.81 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Bi–O bond distances ranging from 2.11–2.27 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-772867

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; La2Bi2O7; Bi-La-O

OSTI Identifier:: 1301518

DOI:: https://doi.org/10.17188/1301518

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                    The Materials Project. Materials Data on La2Bi2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301518.

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                    The Materials Project. Materials Data on La2Bi2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301518

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                    The Materials Project. 2020.  
"Materials Data on La2Bi2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301518.  https://www.osti.gov/servlets/purl/1301518. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1301518,

  title        = {Materials Data on La2Bi2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2Bi2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.64 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.69 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.81 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Bi–O bond distances ranging from 2.11–2.27 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Bi–O bond distances ranging from 2.25–2.40 Å. In the third Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Bi–O bond distances ranging from 2.10–2.34 Å. In the fourth Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Bi–O bond distances ranging from 2.21–2.41 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Bi4+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Bi4+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded to three La3+ and one Bi4+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the sixth O2- site, O2- is bonded to two La3+ and two equivalent Bi4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Bi2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded to two La3+ and two Bi4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Bi2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Bi4+ atoms. In the eleventh O2- site, O2- is bonded to two La3+ and two Bi4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Bi2 tetrahedra. In the twelfth O2- site, O2- is bonded to three La3+ and one Bi4+ atom to form distorted OLa3Bi tetrahedra that share corners with eight OLa3Bi tetrahedra, a cornercorner with one OLa2Bi2 trigonal pyramid, and an edgeedge with one OLa3Bi tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Bi4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Bi4+ atoms.},

  doi          = {10.17188/1301518},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1301518

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