Materials Data on K3Ti4Ge3O20 by Materials Project

doi:10.17188/1680182

Title: Materials Data on K3Ti4Ge3O20 by Materials Project

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Abstract

K3Ti4Ge3O20 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 3.11–3.36 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.96 Å) and four longer (2.98 Å) K–O bond lengths. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three GeO4 tetrahedra and edges with three equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Ge–O bond lengths are 1.76 Å. In the second Ge site, Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–O bond lengths are 1.76 Å. There are fivemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1204600

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; K3Ti4Ge3O20; Ge-K-O-Ti

OSTI Identifier:: 1680182

DOI:: https://doi.org/10.17188/1680182

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                    The Materials Project. Materials Data on K3Ti4Ge3O20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680182.

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                    The Materials Project. Materials Data on K3Ti4Ge3O20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680182

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                    The Materials Project. 2020.  
"Materials Data on K3Ti4Ge3O20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680182.  https://www.osti.gov/servlets/purl/1680182. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1680182,

  title        = {Materials Data on K3Ti4Ge3O20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Ti4Ge3O20 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 3.11–3.36 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.96 Å) and four longer (2.98 Å) K–O bond lengths. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three GeO4 tetrahedra and edges with three equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Ge–O bond lengths are 1.76 Å. In the second Ge site, Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–O bond lengths are 1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Ti, and one Ge atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ti, and one Ge atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two K atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Ti, and one Ge atom.},

  doi          = {10.17188/1680182},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1680182

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