Materials Data on FeCl3 by Materials Project

doi:10.17188/1280543

Title: Materials Data on FeCl3 by Materials Project

Dataset
Other Related Research

Abstract

FeCl3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one FeCl3 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form corner-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.13–2.30 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.10–2.21 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Fe3+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-645418

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; FeCl3; Cl-Fe

OSTI Identifier:: 1280543

DOI:: https://doi.org/10.17188/1280543

Citation Formats


                    The Materials Project. Materials Data on FeCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280543.

Copy to clipboard


                    The Materials Project. Materials Data on FeCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280543

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on FeCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280543.  https://www.osti.gov/servlets/purl/1280543. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1280543,

  title        = {Materials Data on FeCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeCl3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one FeCl3 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form corner-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.13–2.30 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.10–2.21 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Fe3+ atoms.},

  doi          = {10.17188/1280543},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1280543

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on FeCl3 by Materials Project

Dataset The Materials Project

FeCl3 is Bismuth triodide structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three FeCl3 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to six equivalent Cl1- atoms to form edge-sharing FeCl6 octahedra. All Fe–Cl bond lengths are 2.27 Å. Cl1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.
Materials Data on FeCl3 by Materials Project

Dataset The Materials Project

FeCl3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two FeCl3 ribbons oriented in the (1, 0, 0) direction. Fe3+ is bonded to four Cl1- atoms to form corner-sharing FeCl4 tetrahedra. There are a spread of Fe–Cl bond distances ranging from 2.14–2.36 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometrymore » to one Fe3+ atom.« less
Materials Data on FeCl3 by Materials Project

Dataset The Materials Project

FeCl3 is Aluminum trichloride-like structured and crystallizes in the trigonal P312 space group. The structure is two-dimensional and consists of three FeCl3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form edge-sharing FeCl6 octahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Fe–Cl bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form edge-sharing FeCl6 octahedra. There are three shorter (2.39 Å) and three longer (2.41 Å) Fe–Cl bond lengths. There aremore »« less
Materials Data on FeCl3 by Materials Project

Dataset The Materials Project

FeCl3 is Aluminum trichloride-like structured and crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of twelve FeCl3 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to six Cl1- atoms to form edge-sharing FeCl6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Fe3+ atoms.
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less

Similar Records