Materials Data on NiBiO3 by Materials Project

doi:10.17188/1317341

Title: Materials Data on NiBiO3 by Materials Project

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Abstract

BiNiO3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent BiO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–44°. There are three shorter (2.05 Å) and three longer (2.20 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are three shorter (2.10 Å) and three longer (2.18 Å) Ni–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent BiO6 pentagonal pyramids, edges with three equivalent NiO6 octahedra, andmore »« less

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-998527

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; NiBiO3; Bi-Ni-O

OSTI Identifier:: 1317341

DOI:: https://doi.org/10.17188/1317341

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                    The Materials Project. Materials Data on NiBiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317341.

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                    The Materials Project. Materials Data on NiBiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317341

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                    The Materials Project. 2020.  
"Materials Data on NiBiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317341.  https://www.osti.gov/servlets/purl/1317341. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1317341,

  title        = {Materials Data on NiBiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BiNiO3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent BiO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–44°. There are three shorter (2.05 Å) and three longer (2.20 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are three shorter (2.10 Å) and three longer (2.18 Å) Ni–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent BiO6 pentagonal pyramids, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.17 Å) and three longer (2.19 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with three equivalent NiO6 octahedra, corners with six equivalent BiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are three shorter (2.31 Å) and three longer (2.43 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ni3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ni3+ and two Bi3+ atoms.},

  doi          = {10.17188/1317341},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1317341

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Materials Data on NiBiO3 by Materials Project

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BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are four shorter (2.07 Å) and two longer (2.13 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. Inmore »« less
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BiNiO3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ni–O bond distances ranging from 1.91–2.01 Å. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ni3+ and three equivalent Bi3+ atoms.more »« less
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Materials Data on NiBiO3 by Materials Project

Dataset The Materials Project

BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ni–O bond distances ranging from 2.05–2.27 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. In the thirdmore »« less

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