Materials Data on Ti4(SiO8)3 by Materials Project

doi:10.17188/1651964

Title: Materials Data on Ti4(SiO8)3 by Materials Project

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Abstract

Ti4Si3O16(O2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of sixteen water molecules and one Ti4Si3O16 framework. In the Ti4Si3O16 framework, there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 pentagonal pyramids that share corners with three SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There is three shorter (1.84 Å) and three longer (2.11 Å) Ti–O bond length. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid. All Si–O bond lengths are 1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid. All Si–O bond lengths are 1.64 Å. There are tenmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1178991

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; Ti4(SiO8)3; O-Si-Ti

OSTI Identifier:: 1651964

DOI:: https://doi.org/10.17188/1651964

Citation Formats


                    The Materials Project. Materials Data on Ti4(SiO8)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651964.

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                    The Materials Project. Materials Data on Ti4(SiO8)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651964

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                    The Materials Project. 2020.  
"Materials Data on Ti4(SiO8)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651964.  https://www.osti.gov/servlets/purl/1651964. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1651964,

  title        = {Materials Data on Ti4(SiO8)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti4Si3O16(O2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of sixteen water molecules and one Ti4Si3O16 framework. In the Ti4Si3O16 framework, there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 pentagonal pyramids that share corners with three SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There is three shorter (1.84 Å) and three longer (2.11 Å) Ti–O bond length. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid. All Si–O bond lengths are 1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid. All Si–O bond lengths are 1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms.},

  doi          = {10.17188/1651964},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1651964

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