Materials Data on NbPCl8O by Materials Project

doi:10.17188/1271360

Title: Materials Data on NbPCl8O by Materials Project

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Abstract

NbPOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbPOCl8 clusters. Nb5+ is bonded to one O2- and five Cl1- atoms to form NbCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Nb–O bond length is 2.27 Å. There are a spread of Nb–Cl bond distances ranging from 2.29–2.39 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl5O octahedra. The corner-sharing octahedral tilt angles are 32°. The P–O bond length is 1.49 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-560255

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; NbPCl8O; Cl-Nb-O-P

OSTI Identifier:: 1271360

DOI:: https://doi.org/10.17188/1271360

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                    The Materials Project. Materials Data on NbPCl8O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271360.

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                    The Materials Project. Materials Data on NbPCl8O by Materials Project.  United States.  doi:https://doi.org/10.17188/1271360

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                    The Materials Project. 2020.  
"Materials Data on NbPCl8O by Materials Project".  United States.  doi:https://doi.org/10.17188/1271360.  https://www.osti.gov/servlets/purl/1271360. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1271360,

  title        = {Materials Data on NbPCl8O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbPOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbPOCl8 clusters. Nb5+ is bonded to one O2- and five Cl1- atoms to form NbCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Nb–O bond length is 2.27 Å. There are a spread of Nb–Cl bond distances ranging from 2.29–2.39 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl5O octahedra. The corner-sharing octahedral tilt angles are 32°. The P–O bond length is 1.49 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.},

  doi          = {10.17188/1271360},

  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/10.17188/1271360

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