Materials Data on Ti2CdO6 by Materials Project

doi:10.17188/1282969

Title: Materials Data on Ti2CdO6 by Materials Project

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Abstract

Ti2CdO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the fourth Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.66 Å. In the second Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.66 Å. There are twelve inequivalent O sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-676240

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; Ti2CdO6; Cd-O-Ti

OSTI Identifier:: 1282969

DOI:: https://doi.org/10.17188/1282969

Citation Formats


                    The Materials Project. Materials Data on Ti2CdO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282969.

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                    The Materials Project. Materials Data on Ti2CdO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282969

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                    The Materials Project. 2020.  
"Materials Data on Ti2CdO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282969.  https://www.osti.gov/servlets/purl/1282969. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1282969,

  title        = {Materials Data on Ti2CdO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2CdO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the fourth Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.66 Å. In the second Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ti, one Cd, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ti, one Cd, and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti and one Cd atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ti and one Cd atom. In the sixth O site, O is bonded to two Ti and two Cd atoms to form corner-sharing OTi2Cd2 tetrahedra. In the seventh O site, O is bonded to two Ti and two Cd atoms to form corner-sharing OTi2Cd2 tetrahedra. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti and one Cd atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Cd, and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Ti, one Cd, and one O atom.},

  doi          = {10.17188/1282969},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1282969

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