Materials Data on Nb3(Cl3O4)2 by Materials Project

doi:10.17188/1663570

Title: Materials Data on Nb3(Cl3O4)2 by Materials Project

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Abstract

(Nb3O7Cl)2O2(Cl2)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five chlorine molecules, two water molecules, and one Nb3O7Cl cluster. In the Nb3O7Cl cluster, there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.10 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.40 Å. The Nb–Cl bond length is 2.33 Å. In the third Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.45 Å. The Nb–Cl bond length is 2.32 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the sixth Nb site,more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1180763

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; Nb3(Cl3O4)2; Cl-Nb-O

OSTI Identifier:: 1663570

DOI:: https://doi.org/10.17188/1663570

Citation Formats


                    The Materials Project. Materials Data on Nb3(Cl3O4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663570.

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                    The Materials Project. Materials Data on Nb3(Cl3O4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663570

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                    The Materials Project. 2020.  
"Materials Data on Nb3(Cl3O4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663570.  https://www.osti.gov/servlets/purl/1663570. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1663570,

  title        = {Materials Data on Nb3(Cl3O4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Nb3O7Cl)2O2(Cl2)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five chlorine molecules, two water molecules, and one Nb3O7Cl cluster. In the Nb3O7Cl cluster, there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.10 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.40 Å. The Nb–Cl bond length is 2.33 Å. In the third Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.45 Å. The Nb–Cl bond length is 2.32 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.09 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Nb atom. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a single-bond geometry to one Nb atom. In the fifth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixth O site, O is bonded in a single-bond geometry to one Nb atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Nb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Nb atom.},

  doi          = {10.17188/1663570},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1663570

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