Materials Data on K3(FeSe2)2 by Materials Project

doi:10.17188/1266350

Title: Materials Data on K3(FeSe2)2 by Materials Project

Dataset
Other Related Research

Abstract

K3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent KSe6 octahedra. There are a spread of K–Se bond distances ranging from 3.26–3.41 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.95 Å. Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent KSe6 octahedra, an edgeedge with one KSe6 octahedra, and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Fe–Se bond distances ranging from 2.40–2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Fe+2.50+ atoms. In the third Se2- site, Se2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-541998

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; K3(FeSe2)2; Fe-K-Se

OSTI Identifier:: 1266350

DOI:: https://doi.org/10.17188/1266350

Citation Formats


                    The Materials Project. Materials Data on K3(FeSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266350.

Copy to clipboard


                    The Materials Project. Materials Data on K3(FeSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266350

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on K3(FeSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266350.  https://www.osti.gov/servlets/purl/1266350. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1266350,

  title        = {Materials Data on K3(FeSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent KSe6 octahedra. There are a spread of K–Se bond distances ranging from 3.26–3.41 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.95 Å. Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent KSe6 octahedra, an edgeedge with one KSe6 octahedra, and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Fe–Se bond distances ranging from 2.40–2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Fe+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six K1+ and two equivalent Fe+2.50+ atoms.},

  doi          = {10.17188/1266350},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1266350

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on K3(FeSe2)2 by Materials Project

Dataset The Materials Project

K3(FeSe2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.58 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.76 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging frommore »« less
Materials Data on Na3(FeSe2)2 by Materials Project

Dataset The Materials Project

Na3(FeSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with two equivalent FeSe4 tetrahedra, and faces with two equivalent NaSe6 octahedra. There are a spread of Na–Se bond distances ranging from 2.94–3.11 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.56 Å. Fe+2.50+ is bonded to fourmore »« 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 Cr(FeSe2)2 by Materials Project

Dataset The Materials Project

Cr(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cr3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.45–2.51 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.36–2.50 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.35–2.57more »« less
Materials Data on V(FeSe2)2 by Materials Project

Dataset The Materials Project

V(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of V–Se bond distances ranging from 2.42–2.77 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.41–2.88 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.33–2.43 Å. There are fourmore »« less

Similar Records