Materials Data on Na(Sm2Se3)4 by Materials Project

doi:10.17188/1207218

Title: Materials Data on Na(Sm2Se3)4 by Materials Project

Dataset
Other Related Research

Abstract

Na(Sm2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent SmSe8 hexagonal bipyramids, edges with four equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.25 Å) Na–Se bond lengths. There are three inequivalent Sm+2.88+ sites. In the first Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.93–3.21 Å. In the second Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.18 Å. In the third Sm+2.88+ site, Sm+2.88+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-36711

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; Na(Sm2Se3)4; Na-Se-Sm

OSTI Identifier:: 1207218

DOI:: https://doi.org/10.17188/1207218

Citation Formats


                    The Materials Project. Materials Data on Na(Sm2Se3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207218.

Copy to clipboard


                    The Materials Project. Materials Data on Na(Sm2Se3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207218

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Na(Sm2Se3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207218.  https://www.osti.gov/servlets/purl/1207218. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1207218,

  title        = {Materials Data on Na(Sm2Se3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na(Sm2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent SmSe8 hexagonal bipyramids, edges with four equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.25 Å) Na–Se bond lengths. There are three inequivalent Sm+2.88+ sites. In the first Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.93–3.21 Å. In the second Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.18 Å. In the third Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Na1+ and five Sm+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaSm5 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one Na1+ and five Sm+2.88+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Sm+2.88+ atoms.},

  doi          = {10.17188/1207218},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1207218

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Na(FeSb3)4 by Materials Project

Dataset The Materials Project

NaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Sb1- atoms to form NaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Na–Sb bond lengths are 3.41 Å. Fe+2.75+ is bonded to six equivalent Sb1- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent NaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.56 Å. Sb1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Fe+2.75+, and two equivalent Sb1- atoms. There aremore »« less
Materials Data on Na(Nd2Se3)4 by Materials Project

Dataset The Materials Project

Na(Nd2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are four shorter (3.03 Å) and four longer (3.27 Å) Na–Se bond lengths. There are three inequivalent Nd+2.88+ sites. In the first Nd+2.88+ site, Nd+2.88+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonalmore »« less
Materials Data on Na(Pr2Se3)4 by Materials Project

Dataset The Materials Project

Na(Pr2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na is bonded to eight Se atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent PrSe8 hexagonal bipyramids, edges with four equivalent PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are four shorter (3.05 Å) and four longer (3.29 Å) Na–Se bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonalmore »« less
Materials Data on Na(La2Se3)4 by Materials Project

Dataset The Materials Project

Na(La2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent LaSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.32 Å) Na–Se bond lengths. There are three inequivalent La+2.88+ sites. In the first La+2.88+ site, La+2.88+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonalmore »« less
Materials Data on Na(CuS)4 by Materials Project

Dataset The Materials Project

Na(CuS)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent NaS6 octahedra. All Na–S bond lengths are 2.93 Å. There are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NaS6 octahedra, corners with three equivalent SCu3S tetrahedra, and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shortermore »« less

Similar Records