Materials Data on K2TiH2O3F4 by Materials Project

doi:10.17188/1285637

Title: Materials Data on K2TiH2O3F4 by Materials Project

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Abstract

K2TiH2O3F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one O and five F atoms. The K–O bond length is 2.93 Å. There are a spread of K–F bond distances ranging from 2.68–2.86 Å. In the second K site, K is bonded in a 11-coordinate geometry to one H, six O, and four F atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.73–3.19 Å. There are a spread of K–F bond distances ranging from 2.72–2.97 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. Both Ti–O bond lengths are 1.90 Å. There are a spread of Ti–F bond distances ranging from 1.91–2.19 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-703516

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; K2TiH2O3F4; F-H-K-O-Ti

OSTI Identifier:: 1285637

DOI:: https://doi.org/10.17188/1285637

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                    The Materials Project. Materials Data on K2TiH2O3F4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285637.

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                    The Materials Project. Materials Data on K2TiH2O3F4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285637

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                    The Materials Project. 2020.  
"Materials Data on K2TiH2O3F4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285637.  https://www.osti.gov/servlets/purl/1285637. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1285637,

  title        = {Materials Data on K2TiH2O3F4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2TiH2O3F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one O and five F atoms. The K–O bond length is 2.93 Å. There are a spread of K–F bond distances ranging from 2.68–2.86 Å. In the second K site, K is bonded in a 11-coordinate geometry to one H, six O, and four F atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.73–3.19 Å. There are a spread of K–F bond distances ranging from 2.72–2.97 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. Both Ti–O bond lengths are 1.90 Å. There are a spread of Ti–F bond distances ranging from 1.91–2.19 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Ti atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Ti atom. In the third O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom. In the second F site, F is bonded in a 4-coordinate geometry to three K and one Ti atom. In the third F site, F is bonded in a distorted single-bond geometry to two K and one Ti atom. In the fourth F site, F is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Ti atoms.},

  doi          = {10.17188/1285637},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285637

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