Materials Data on Sb3O2F5 by Materials Project

doi:10.17188/1291505

Title: Materials Data on Sb3O2F5 by Materials Project

Abstract

Sb3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Sb3O2F5 clusters. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to one O2- and two F1- atoms. The Sb–O bond length is 2.02 Å. Both Sb–F bond lengths are 2.02 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to two equivalent O2- and one F1- atom. Both Sb–O bond lengths are 2.05 Å. The Sb–F bond length is 2.07 Å. O2- is bonded in a distorted water-like geometry to two Sb3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

Publication Date:: 2017-05-20

Other Number(s):: mp-759821

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Sb3O2F5; F-O-Sb

OSTI Identifier:: 1291505

DOI:: 10.17188/1291505

Citation Formats


                    The Materials Project. Materials Data on Sb3O2F5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1291505.

Copy to clipboard


                    The Materials Project. Materials Data on Sb3O2F5 by Materials Project.  United States.  doi:10.17188/1291505.

Copy to clipboard


                    The Materials Project. 2017.  
"Materials Data on Sb3O2F5 by Materials Project".  United States.  doi:10.17188/1291505.  https://www.osti.gov/servlets/purl/1291505. Pub date:Sat May 20 00:00:00 EDT 2017

Copy to clipboard


                    
@article{osti_1291505,

  title        = {Materials Data on Sb3O2F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sb3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Sb3O2F5 clusters. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to one O2- and two F1- atoms. The Sb–O bond length is 2.02 Å. Both Sb–F bond lengths are 2.02 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to two equivalent O2- and one F1- atom. Both Sb–O bond lengths are 2.05 Å. The Sb–F bond length is 2.07 Å. O2- is bonded in a distorted water-like geometry to two Sb3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.},

  doi          = {10.17188/1291505},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1291505

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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

Materials Data on Yb5Ge3 by Materials Project

Dataset The Materials Project

Yb5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Yb–Ge bond lengths are 3.19 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.00–3.38 Å. Ge is bonded in a 9-coordinate geometry to nine Yb atoms.
Materials Data on PrBPt3 by Materials Project

Dataset The Materials Project

PrPt3B crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Pr3+ is bonded to twelve Pt2- atoms to form a mixture of distorted face and corner-sharing PrPt12 cuboctahedra. There are a spread of Pr–Pt bond distances ranging from 2.93–3.33 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to four equivalent Pr3+ and two equivalent B3+ atoms. Both Pt–B bond lengths are 2.24 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one B3+ atom. The Pt–B bond lengthmore »« less
Materials Data on NdBPt3 by Materials Project

Dataset The Materials Project

NdPt3B crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Nd3+ is bonded to twelve Pt2- atoms to form a mixture of distorted face and corner-sharing NdPt12 cuboctahedra. There are a spread of Nd–Pt bond distances ranging from 2.92–3.32 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to four equivalent Nd3+ and two equivalent B3+ atoms. Both Pt–B bond lengths are 2.23 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one B3+ atom. The Pt–B bond lengthmore »« less
Materials Data on NaErO2 by Materials Project

Dataset The Materials Project

NaErO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent ErO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Na–O bond lengths are 2.54 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent ErO6 octahedra. The corner-sharing octahedral tiltmore »« less
Materials Data on KY2CuS4 by Materials Project

Dataset The Materials Project

KY2CuS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.74 Å. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent YS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Y–S bond distances ranging from 2.72–2.83 Å. Cu1+ is bonded to four S2- atomsmore »« less

Similar Records

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)