Materials Data on RbNbAsClO5 by Materials Project

doi:10.17188/1269460

Title: Materials Data on RbNbAsClO5 by Materials Project

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Abstract

RbNbAsO5Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent O2- and four equivalent Cl1- atoms to form distorted RbCl4O4 hexagonal bipyramids that share corners with four equivalent RbCl4O4 hexagonal bipyramids, edges with four equivalent RbCl4O4 hexagonal bipyramids, and edges with two equivalent AsO4 tetrahedra. All Rb–O bond lengths are 3.17 Å. All Rb–Cl bond lengths are 3.42 Å. Nb5+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There is one shorter (1.74 Å) and four longer (2.07 Å) Nb–O bond length. The Nb–Cl bond length is 2.70 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with two equivalent RbCl4O4 hexagonal bipyramids. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, one As5+, and one Cl1- atom. The O–Cl bond length is 3.17 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and one Cl1- atom. The O–Cl bond length is 3.45 Å. Cl1- is bonded in a 5-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-556645

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; RbNbAsClO5; As-Cl-Nb-O-Rb

OSTI Identifier:: 1269460

DOI:: https://doi.org/10.17188/1269460

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                    The Materials Project. Materials Data on RbNbAsClO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269460.

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                    The Materials Project. Materials Data on RbNbAsClO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269460

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                    The Materials Project. 2020.  
"Materials Data on RbNbAsClO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269460.  https://www.osti.gov/servlets/purl/1269460. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269460,

  title        = {Materials Data on RbNbAsClO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbNbAsO5Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent O2- and four equivalent Cl1- atoms to form distorted RbCl4O4 hexagonal bipyramids that share corners with four equivalent RbCl4O4 hexagonal bipyramids, edges with four equivalent RbCl4O4 hexagonal bipyramids, and edges with two equivalent AsO4 tetrahedra. All Rb–O bond lengths are 3.17 Å. All Rb–Cl bond lengths are 3.42 Å. Nb5+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There is one shorter (1.74 Å) and four longer (2.07 Å) Nb–O bond length. The Nb–Cl bond length is 2.70 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with two equivalent RbCl4O4 hexagonal bipyramids. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, one As5+, and one Cl1- atom. The O–Cl bond length is 3.17 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and one Cl1- atom. The O–Cl bond length is 3.45 Å. Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+, one Nb5+, and five O2- atoms.},

  doi          = {10.17188/1269460},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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