Materials Data on KTi16O32 by Materials Project

doi:10.17188/1290803

Title: Materials Data on KTi16O32 by Materials Project

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Abstract

KTi16O32 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted cuboctahedral geometry to two equivalent Ti+3.94+ and ten O2- atoms. Both K–Ti bond lengths are 2.53 Å. There are a spread of K–O bond distances ranging from 2.89–3.16 Å. There are eight inequivalent Ti+3.94+ sites. In the first Ti+3.94+ site, Ti+3.94+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.54 Å. In the second Ti+3.94+ site, Ti+3.94+ is bonded in a 6-coordinate geometry to one K1+ and five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.54 Å. In the third Ti+3.94+ site, Ti+3.94+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.50–2.36 Å. In the fourth Ti+3.94+ site, Ti+3.94+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.51–2.35 Å. In the fifth Ti+3.94+ site, Ti+3.94+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.48–2.41 Å. In the sixthmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-757418

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; KTi16O32; K-O-Ti

OSTI Identifier:: 1290803

DOI:: https://doi.org/10.17188/1290803

Citation Formats


                    The Materials Project. Materials Data on KTi16O32 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290803.

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                    The Materials Project. Materials Data on KTi16O32 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290803

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                    The Materials Project. 2020.  
"Materials Data on KTi16O32 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290803.  https://www.osti.gov/servlets/purl/1290803. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1290803,

  title        = {Materials Data on KTi16O32 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KTi16O32 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted cuboctahedral geometry to two equivalent Ti+3.94+ and ten O2- atoms. Both K–Ti bond lengths are 2.53 Å. There are a spread of K–O bond distances ranging from 2.89–3.16 Å. There are eight inequivalent Ti+3.94+ sites. In the first Ti+3.94+ site, Ti+3.94+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.54 Å. In the second Ti+3.94+ site, Ti+3.94+ is bonded in a 6-coordinate geometry to one K1+ and five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.54 Å. In the third Ti+3.94+ site, Ti+3.94+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.50–2.36 Å. In the fourth Ti+3.94+ site, Ti+3.94+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.51–2.35 Å. In the fifth Ti+3.94+ site, Ti+3.94+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.48–2.41 Å. In the sixth Ti+3.94+ site, Ti+3.94+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.56 Å. In the seventh Ti+3.94+ site, Ti+3.94+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.54 Å. In the eighth Ti+3.94+ site, Ti+3.94+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.50–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.94+ and one O2- atom. The O–O bond length is 1.73 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ti+3.94+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ti+3.94+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.94+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.94+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two Ti+3.94+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.94+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti+3.94+ and one O2- atom. The O–O bond length is 1.72 Å. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Ti+3.94+, and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two Ti+3.94+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms.},

  doi          = {10.17188/1290803},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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