Materials Data on Ce2AlNO3 by Materials Project

doi:10.17188/1355536

Title: Materials Data on Ce2AlNO3 by Materials Project

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Abstract

Ce2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Ce–N bond lengths are 2.66 Å. There are one shorter (2.34 Å) and four longer (2.65 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Ce–N bond length is 2.29 Å. There are four shorter (2.58 Å) and four longer (2.66 Å) Ce–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 7°. The Al–N bond length is 2.03 Å. There is four shorter (1.88 Å) and one longer (2.11 Å) Al–O bond length. N3- is bonded to five Ce3+ and one Al3+ atom to form distorted NCe5Al octahedra that share a cornercorner with one OCe5Al octahedra, corners with four equivalent NCe5Al octahedra, edges with four equivalent NCe5Al octahedra, and edges with four equivalent OCe5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1025275

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; Ce2AlNO3; Al-Ce-N-O

OSTI Identifier:: 1355536

DOI:: https://doi.org/10.17188/1355536

Citation Formats


                    The Materials Project. Materials Data on Ce2AlNO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1355536.

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                    The Materials Project. Materials Data on Ce2AlNO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1355536

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                    The Materials Project. 2020.  
"Materials Data on Ce2AlNO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1355536.  https://www.osti.gov/servlets/purl/1355536. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1355536,

  title        = {Materials Data on Ce2AlNO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Ce–N bond lengths are 2.66 Å. There are one shorter (2.34 Å) and four longer (2.65 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Ce–N bond length is 2.29 Å. There are four shorter (2.58 Å) and four longer (2.66 Å) Ce–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 7°. The Al–N bond length is 2.03 Å. There is four shorter (1.88 Å) and one longer (2.11 Å) Al–O bond length. N3- is bonded to five Ce3+ and one Al3+ atom to form distorted NCe5Al octahedra that share a cornercorner with one OCe5Al octahedra, corners with four equivalent NCe5Al octahedra, edges with four equivalent NCe5Al octahedra, and edges with four equivalent OCe5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ce3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Ce3+ and one Al3+ atom to form distorted OCe5Al octahedra that share a cornercorner with one NCe5Al octahedra, corners with four equivalent OCe5Al octahedra, edges with four equivalent NCe5Al octahedra, and edges with four equivalent OCe5Al octahedra. The corner-sharing octahedra tilt angles range from 0–9°.},

  doi          = {10.17188/1355536},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1355536

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