Materials Data on VNO6F by Materials Project

doi:10.17188/1717161

Title: Materials Data on VNO6F by Materials Project

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Abstract

VO6FVO4FN2O2 crystallizes in the orthorhombic P222_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four water molecules, two VO4F clusters, and two VO6F clusters. In each VO4F cluster, V is bonded in a 1-coordinate geometry to four O and one F atom. All V–O bond lengths are 1.89 Å. The V–F bond length is 1.78 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one V and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a distorted single-bond geometry to one V and one O atom. F is bonded in a single-bond geometry to one V atom. In each VO6F cluster, V is bonded in a distorted pentagonal bipyramidal geometry to six O and one F atom. There are two shorter (2.00 Å) and four longer (2.03 Å) V–O bond lengths. The V–F bond length is 1.80 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one V and one O atom. The O–O bond length is 1.33 Å. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1216861

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; VNO6F; F-N-O-V

OSTI Identifier:: 1717161

DOI:: https://doi.org/10.17188/1717161

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                    The Materials Project. Materials Data on VNO6F by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1717161.

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                    The Materials Project. Materials Data on VNO6F by Materials Project.  United States.  doi:https://doi.org/10.17188/1717161

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                    The Materials Project. 2019.  
"Materials Data on VNO6F by Materials Project".  United States.  doi:https://doi.org/10.17188/1717161.  https://www.osti.gov/servlets/purl/1717161. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1717161,

  title        = {Materials Data on VNO6F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VO6FVO4FN2O2 crystallizes in the orthorhombic P222_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four water molecules, two VO4F clusters, and two VO6F clusters. In each VO4F cluster, V is bonded in a 1-coordinate geometry to four O and one F atom. All V–O bond lengths are 1.89 Å. The V–F bond length is 1.78 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one V and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a distorted single-bond geometry to one V and one O atom. F is bonded in a single-bond geometry to one V atom. In each VO6F cluster, V is bonded in a distorted pentagonal bipyramidal geometry to six O and one F atom. There are two shorter (2.00 Å) and four longer (2.03 Å) V–O bond lengths. The V–F bond length is 1.80 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one V and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 2-coordinate geometry to one V and one O atom. In the third O site, O is bonded in a 1-coordinate geometry to one V and one O atom. The O–O bond length is 1.32 Å. F is bonded in a single-bond geometry to one V atom.},

  doi          = {10.17188/1717161},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1717161

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