Materials Data on Sr2NiClO3 by Materials Project

doi:10.17188/1717472

Title: Materials Data on Sr2NiClO3 by Materials Project

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Abstract

Sr2NiO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.56 Å. There are four shorter (3.01 Å) and one longer (3.47 Å) Sr–Cl bond lengths. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There is one shorter (1.95 Å) and four longer (1.98 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Ni3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ni3+ atom to form distorted OSr5Ni octahedra that share corners with sixteen OSr4Ni2 octahedra, edges with eight equivalent OSr5Ni octahedra, and faces with four equivalent OSr4Ni2 octahedra. The corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1104703

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; Sr2NiClO3; Cl-Ni-O-Sr

OSTI Identifier:: 1717472

DOI:: https://doi.org/10.17188/1717472

Citation Formats


                    The Materials Project. Materials Data on Sr2NiClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717472.

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                    The Materials Project. Materials Data on Sr2NiClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717472

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                    The Materials Project. 2020.  
"Materials Data on Sr2NiClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717472.  https://www.osti.gov/servlets/purl/1717472. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1717472,

  title        = {Materials Data on Sr2NiClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2NiO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.56 Å. There are four shorter (3.01 Å) and one longer (3.47 Å) Sr–Cl bond lengths. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There is one shorter (1.95 Å) and four longer (1.98 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Ni3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ni3+ atom to form distorted OSr5Ni octahedra that share corners with sixteen OSr4Ni2 octahedra, edges with eight equivalent OSr5Ni octahedra, and faces with four equivalent OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. Cl1- is bonded in a 4-coordinate geometry to five equivalent Sr2+ atoms.},

  doi          = {10.17188/1717472},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1717472

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