Materials Data on Bi14SO24 by Materials Project

doi:10.17188/1291534

Title: Materials Data on Bi14SO24 by Materials Project

Abstract

Bi14SO24 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Bi+3.57+ sites. In the first Bi+3.57+ site, Bi+3.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.26 Å) and two longer (2.86 Å) Bi–O bond lengths. In the second Bi+3.57+ site, Bi+3.57+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three BiO5 square pyramids, a cornercorner with one SO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.86 Å. In the third Bi+3.57+ site, Bi+3.57+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.73 Å. In the fourth Bi+3.57+ site, Bi+3.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.84 Å. In the fifth Bi+3.57+ site, Bi+3.57+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.74 Å. In the sixth Bi+3.57+ site, Bi+3.57+ is bonded in a 7-coordinate geometry to seven O2- atoms.more »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-759924

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; Bi14SO24; Bi-O-S

OSTI Identifier:: 1291534

DOI:: 10.17188/1291534

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                    The Materials Project. Materials Data on Bi14SO24 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291534.

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                    The Materials Project. Materials Data on Bi14SO24 by Materials Project.  United States.  doi:10.17188/1291534.

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                    The Materials Project. 2020.  
"Materials Data on Bi14SO24 by Materials Project".  United States.  doi:10.17188/1291534.  https://www.osti.gov/servlets/purl/1291534. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1291534,

  title        = {Materials Data on Bi14SO24 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi14SO24 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Bi+3.57+ sites. In the first Bi+3.57+ site, Bi+3.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.26 Å) and two longer (2.86 Å) Bi–O bond lengths. In the second Bi+3.57+ site, Bi+3.57+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three BiO5 square pyramids, a cornercorner with one SO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.86 Å. In the third Bi+3.57+ site, Bi+3.57+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.73 Å. In the fourth Bi+3.57+ site, Bi+3.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.84 Å. In the fifth Bi+3.57+ site, Bi+3.57+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.74 Å. In the sixth Bi+3.57+ site, Bi+3.57+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.84 Å. In the seventh Bi+3.57+ site, Bi+3.57+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Bi–O bond distances ranging from 2.15–2.73 Å. In the eighth Bi+3.57+ site, Bi+3.57+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with two equivalent BiO5 square pyramids, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Bi–O bond distances ranging from 2.14–2.74 Å. In the ninth Bi+3.57+ site, Bi+3.57+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.86 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All S–O bond lengths are 1.50 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the second O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.57+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the ninth O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.57+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Bi+3.57+ and one S2- atom.},

  doi          = {10.17188/1291534},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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 »

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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)