Materials Data on Ba4Ga5AgSe12 by Materials Project

doi:10.17188/1758589

Title: Materials Data on Ba4Ga5AgSe12 by Materials Project

Dataset
Other Related Research

Abstract

Ba4AgGa5Se12 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Ag1+ and eight Se2- atoms. The Ba–Ag bond length is 3.43 Å. There are a spread of Ba–Se bond distances ranging from 3.36–3.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Ag1+ and eight Se2- atoms. The Ba–Ag bond length is 3.42 Å. There are a spread of Ba–Se bond distances ranging from 3.37–3.78 Å. Ag1+ is bonded to four Ba2+ and four Se2- atoms to form distorted AgBa4Se4 tetrahedra that share corners with four GaSe4 tetrahedra. All Ag–Se bond lengths are 2.65 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one AgBa4Se4 tetrahedra and corners with three GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one AgBa4Se4 tetrahedra and corners with three GaSe4more »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1228309

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; Ba4Ga5AgSe12; Ag-Ba-Ga-Se

OSTI Identifier:: 1758589

DOI:: https://doi.org/10.17188/1758589

Citation Formats


                    The Materials Project. Materials Data on Ba4Ga5AgSe12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758589.

Copy to clipboard


                    The Materials Project. Materials Data on Ba4Ga5AgSe12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758589

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ba4Ga5AgSe12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758589.  https://www.osti.gov/servlets/purl/1758589. Pub date:Thu Sep 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1758589,

  title        = {Materials Data on Ba4Ga5AgSe12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4AgGa5Se12 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Ag1+ and eight Se2- atoms. The Ba–Ag bond length is 3.43 Å. There are a spread of Ba–Se bond distances ranging from 3.36–3.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Ag1+ and eight Se2- atoms. The Ba–Ag bond length is 3.42 Å. There are a spread of Ba–Se bond distances ranging from 3.37–3.78 Å. Ag1+ is bonded to four Ba2+ and four Se2- atoms to form distorted AgBa4Se4 tetrahedra that share corners with four GaSe4 tetrahedra. All Ag–Se bond lengths are 2.65 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one AgBa4Se4 tetrahedra and corners with three GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one AgBa4Se4 tetrahedra and corners with three GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. In the third Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form corner-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the fourth Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form corner-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ba2+, one Ag1+, and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ba2+, one Ag1+, and one Ga3+ atom.},

  doi          = {10.17188/1758589},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1758589

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