Materials Data on Ti(BO)6 by Materials Project

doi:10.17188/1708205

Title: Materials Data on Ti(BO)6 by Materials Project

Dataset

Abstract

Ti(BO)6 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ti(BO)6 ribbons oriented in the (0, 0, 1) direction. Ti is bonded in a distorted square co-planar geometry to two equivalent B and two equivalent O atoms. Both Ti–B bond lengths are 2.44 Å. Both Ti–O bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted bent 120 degrees geometry to one Ti and two equivalent O atoms. Both B–O bond lengths are 1.41 Å. In the second B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.38 Å) and one longer (1.44 Å) B–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Ti and two equivalent B atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1208717

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; Ti(BO)6; B-O-Ti

OSTI Identifier:: 1708205

DOI:: https://doi.org/10.17188/1708205

Citation Formats


                    The Materials Project. Materials Data on Ti(BO)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708205.

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                    The Materials Project. Materials Data on Ti(BO)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708205

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                    The Materials Project. 2019.  
"Materials Data on Ti(BO)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708205.  https://www.osti.gov/servlets/purl/1708205. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1708205,

  title        = {Materials Data on Ti(BO)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti(BO)6 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ti(BO)6 ribbons oriented in the (0, 0, 1) direction. Ti is bonded in a distorted square co-planar geometry to two equivalent B and two equivalent O atoms. Both Ti–B bond lengths are 2.44 Å. Both Ti–O bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted bent 120 degrees geometry to one Ti and two equivalent O atoms. Both B–O bond lengths are 1.41 Å. In the second B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.38 Å) and one longer (1.44 Å) B–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Ti and two equivalent B atoms.},

  doi          = {10.17188/1708205},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1708205

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