Materials Data on Ca4Ce2TiSi4(BO6)4 by Materials Project

doi:10.17188/1748717

Title: Materials Data on Ca4Ce2TiSi4(BO6)4 by Materials Project

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Abstract

Ca4Ce2TiSi4(BO6)4 is Esseneite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.85 Å. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.18–2.72 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercornermore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1197240

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; Ca4Ce2TiSi4(BO6)4; B-Ca-Ce-O-Si-Ti

OSTI Identifier:: 1748717

DOI:: https://doi.org/10.17188/1748717

Citation Formats


                    The Materials Project. Materials Data on Ca4Ce2TiSi4(BO6)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748717.

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                    The Materials Project. Materials Data on Ca4Ce2TiSi4(BO6)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748717

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                    The Materials Project. 2020.  
"Materials Data on Ca4Ce2TiSi4(BO6)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748717.  https://www.osti.gov/servlets/purl/1748717. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1748717,

  title        = {Materials Data on Ca4Ce2TiSi4(BO6)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca4Ce2TiSi4(BO6)4 is Esseneite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.85 Å. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.18–2.72 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ce4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Ce4+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Ce4+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Ce4+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Ce4+, one B3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one B3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms.},

  doi          = {10.17188/1748717},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748717

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