Materials Data on Cs2CaBr4 by Materials Project

doi:10.17188/1355420

Title: Materials Data on Cs2CaBr4 by Materials Project

Dataset
Other Related Research

Abstract

Cs2CaBr4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–4.07 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.87 Å) and two longer (2.90 Å) Ca–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ca2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second Br1- site, Br1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form distorted BrCs5Ca octahedra that share corners with seventeen BrCs4Ca2 octahedra, edges with eight equivalent BrCs5Ca octahedra, and faces with four equivalent BrCs4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1025267

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; Cs2CaBr4; Br-Ca-Cs

OSTI Identifier:: 1355420

DOI:: https://doi.org/10.17188/1355420

Citation Formats


                    The Materials Project. Materials Data on Cs2CaBr4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1355420.

Copy to clipboard


                    The Materials Project. Materials Data on Cs2CaBr4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1355420

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Cs2CaBr4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1355420.  https://www.osti.gov/servlets/purl/1355420. Pub date:Mon Jul 20 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1355420,

  title        = {Materials Data on Cs2CaBr4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2CaBr4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–4.07 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.87 Å) and two longer (2.90 Å) Ca–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ca2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second Br1- site, Br1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form distorted BrCs5Ca octahedra that share corners with seventeen BrCs4Ca2 octahedra, edges with eight equivalent BrCs5Ca octahedra, and faces with four equivalent BrCs4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.},

  doi          = {10.17188/1355420},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1355420

Save / Share:

Export Metadata

Save to My Library

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

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
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less
Materials Data on UTeO5 by Materials Project

Dataset The Materials Project

UTeO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one UTeO5 sheet oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. Inmore »« less
Materials Data on MnIn2O4 by Materials Project

Dataset The Materials Project

MnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Mn2+ and three equivalent In3+ atoms to form a mixture ofmore »« less

Similar Records