Materials Data on Ca10V3P3(O12F)2 by Materials Project

doi:10.17188/1666458

Title: Materials Data on Ca10V3P3(O12F)2 by Materials Project

Dataset
Other Related Research

Abstract

Ca10V3P3(O12F)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.95 Å. The Ca–F bond length is 2.34 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. The Ca–F bond length is 2.37 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There aremore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1227627

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; Ca10V3P3(O12F)2; Ca-F-O-P-V

OSTI Identifier:: 1666458

DOI:: https://doi.org/10.17188/1666458

Citation Formats


                    The Materials Project. Materials Data on Ca10V3P3(O12F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666458.

Copy to clipboard


                    The Materials Project. Materials Data on Ca10V3P3(O12F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666458

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ca10V3P3(O12F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666458.  https://www.osti.gov/servlets/purl/1666458. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1666458,

  title        = {Materials Data on Ca10V3P3(O12F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca10V3P3(O12F)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.95 Å. The Ca–F bond length is 2.34 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. The Ca–F bond length is 2.37 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.},

  doi          = {10.17188/1666458},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1666458

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on BaY6Si3B6(O12F)2 by Materials Project

Dataset The Materials Project

BaY6(Si3B6O24)F2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.81 Å) and six longer (2.94 Å) Ba–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.28–2.55 Å. The Y–F bond length is 2.41 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom.more »« less
Materials Data on Ba4Na3Nd3P6(O12F)2 by Materials Project

Dataset The Materials Project

Ba4Nd3Na3(PO4)6F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.63 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.66 Å. In the third Na1+ site, Na1+ is bonded to four O2- and one F1- atom to form distorted NaO4F trigonal pyramids that share corners with fourmore »« less
Materials Data on Ca10VP5(O12F)2 by Materials Project

Dataset The Materials Project

Ca10VP5(O12F)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. The Ca–F bond length is 2.32 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.88 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms.more »« less
Materials Data on Ba10MgMn6(O12F)2 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Sr5Cd5P6(O12F)2 by Materials Project

Dataset The Materials Project

Sr5Cd5P6(O12F)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.92 Å. The Sr–F bond length is 2.39 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.42–2.95 Å. The Sr–F bond length is 2.39 Å. In the third Sr2+ site, Sr2+more »« less

Similar Records