Materials Data on Rb3(FeS2)2 by Materials Project

doi:10.17188/1265114

Title: Materials Data on Rb3(FeS2)2 by Materials Project

Dataset
Other Related Research

Abstract

Rb3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.94 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent RbS6 octahedra. There are a spread of Rb–S bond distances ranging from 3.25–3.46 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent RbS6 octahedra, an edgeedge with one RbS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Fe–S bond distances ranging from 2.26–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Fe+2.50+ atoms. In the third S2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-541448

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; Rb3(FeS2)2; Fe-Rb-S

OSTI Identifier:: 1265114

DOI:: https://doi.org/10.17188/1265114

Citation Formats


                    The Materials Project. Materials Data on Rb3(FeS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265114.

Copy to clipboard


                    The Materials Project. Materials Data on Rb3(FeS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265114

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Rb3(FeS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265114.  https://www.osti.gov/servlets/purl/1265114. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1265114,

  title        = {Materials Data on Rb3(FeS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.94 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent RbS6 octahedra. There are a spread of Rb–S bond distances ranging from 3.25–3.46 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent RbS6 octahedra, an edgeedge with one RbS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Fe–S bond distances ranging from 2.26–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Rb1+ and two equivalent Fe+2.50+ atoms.},

  doi          = {10.17188/1265114},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1265114

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Rb3(Cu4Se3)2 by Materials Project

Dataset The Materials Project

Rb3(Cu4Se3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.74 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.53 Å) and four longer (3.55 Å) Rb–Se bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a 3-coordinate geometry to three Se2- atoms. Theremore »« less
Materials Data on Rb3(Cu4S3)2 by Materials Project

Dataset The Materials Project

Rb3(Cu4S3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.39 Å) and four longer (3.43 Å) Rb–S bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms.more »« less
Materials Data on Rb3(FeSe2)2 by Materials Project

Dataset The Materials Project

Rb3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form RbSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent RbSe6 octahedra. There are a spread of Rb–Se bond distances ranging from 3.39–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.39–4.02 Å. Fe+2.50+ is bonded to fourmore »« less
Materials Data on Rb3(SO4)2 by Materials Project

Dataset The Materials Project

Rb3(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.24 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.15 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are fourmore »« less
Materials Data on Rb3(SeO4)2 by Materials Project

Dataset The Materials Project

Rb3(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.36 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.25 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are fourmore »« less

Similar Records