Materials Data on K2BaV2ClO7 by Materials Project

doi:10.17188/1744812

Title: Materials Data on K2BaV2ClO7 by Materials Project

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Abstract

K2BaV2O7Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to nine equivalent O and one Cl atom. There are three shorter (2.82 Å) and six longer (3.05 Å) K–O bond lengths. The K–Cl bond length is 3.15 Å. Ba is bonded to nine O and three equivalent Cl atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent BaCl3O9 cuboctahedra and edges with six equivalent VO4 tetrahedra. There are six shorter (2.96 Å) and three longer (3.41 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.41 Å. V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with three equivalent BaCl3O9 cuboctahedra. There is three shorter (1.71 Å) and one longer (1.82 Å) V–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent V atoms. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K, one Ba, and one V atom. Cl is bonded to two equivalent K and three equivalentmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1211996

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; K2BaV2ClO7; Ba-Cl-K-O-V

OSTI Identifier:: 1744812

DOI:: https://doi.org/10.17188/1744812

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                    The Materials Project. Materials Data on K2BaV2ClO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744812.

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                    The Materials Project. Materials Data on K2BaV2ClO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744812

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                    The Materials Project. 2020.  
"Materials Data on K2BaV2ClO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744812.  https://www.osti.gov/servlets/purl/1744812. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1744812,

  title        = {Materials Data on K2BaV2ClO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2BaV2O7Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to nine equivalent O and one Cl atom. There are three shorter (2.82 Å) and six longer (3.05 Å) K–O bond lengths. The K–Cl bond length is 3.15 Å. Ba is bonded to nine O and three equivalent Cl atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent BaCl3O9 cuboctahedra and edges with six equivalent VO4 tetrahedra. There are six shorter (2.96 Å) and three longer (3.41 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.41 Å. V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with three equivalent BaCl3O9 cuboctahedra. There is three shorter (1.71 Å) and one longer (1.82 Å) V–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent V atoms. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K, one Ba, and one V atom. Cl is bonded to two equivalent K and three equivalent Ba atoms to form corner-sharing ClK2Ba3 trigonal bipyramids.},

  doi          = {10.17188/1744812},

  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/10.17188/1744812

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