Materials Data on Sm3Zr by Materials Project

doi:10.17188/1313842

Title: Materials Data on Sm3Zr by Materials Project

Dataset
Other Related Research

Abstract

Sm3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Zr atoms to form SmSm8Zr4 cuboctahedra that share corners with twelve equivalent SmSm8Zr4 cuboctahedra, edges with eight equivalent ZrSm12 cuboctahedra, edges with sixteen SmSm8Zr4 cuboctahedra, faces with four equivalent ZrSm12 cuboctahedra, and faces with fourteen SmSm8Zr4 cuboctahedra. There are four shorter (3.50 Å) and four longer (3.51 Å) Sm–Sm bond lengths. All Sm–Zr bond lengths are 3.50 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Zr atoms to form SmSm8Zr4 cuboctahedra that share corners with four equivalent SmSm8Zr4 cuboctahedra, corners with eight equivalent ZrSm12 cuboctahedra, edges with twenty-four SmSm8Zr4 cuboctahedra, faces with six equivalent ZrSm12 cuboctahedra, and faces with twelve SmSm8Zr4 cuboctahedra. All Sm–Zr bond lengths are 3.51 Å. Zr is bonded to twelve Sm atoms to form ZrSm12 cuboctahedra that share corners with four equivalent ZrSm12 cuboctahedra, corners with eight equivalent SmSm8Zr4 cuboctahedra, edges with eight equivalent ZrSm12 cuboctahedra, edges with sixteen equivalent SmSm8Zr4 cuboctahedra, faces with four equivalent ZrSm12 cuboctahedra, and faces withmore » fourteen SmSm8Zr4 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-972461

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; Sm3Zr; Sm-Zr

OSTI Identifier:: 1313842

DOI:: https://doi.org/10.17188/1313842

Citation Formats


                    The Materials Project. Materials Data on Sm3Zr by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313842.

Copy to clipboard


                    The Materials Project. Materials Data on Sm3Zr by Materials Project.  United States.  doi:https://doi.org/10.17188/1313842

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Sm3Zr by Materials Project".  United States.  doi:https://doi.org/10.17188/1313842.  https://www.osti.gov/servlets/purl/1313842. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1313842,

  title        = {Materials Data on Sm3Zr by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Zr atoms to form SmSm8Zr4 cuboctahedra that share corners with twelve equivalent SmSm8Zr4 cuboctahedra, edges with eight equivalent ZrSm12 cuboctahedra, edges with sixteen SmSm8Zr4 cuboctahedra, faces with four equivalent ZrSm12 cuboctahedra, and faces with fourteen SmSm8Zr4 cuboctahedra. There are four shorter (3.50 Å) and four longer (3.51 Å) Sm–Sm bond lengths. All Sm–Zr bond lengths are 3.50 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Zr atoms to form SmSm8Zr4 cuboctahedra that share corners with four equivalent SmSm8Zr4 cuboctahedra, corners with eight equivalent ZrSm12 cuboctahedra, edges with twenty-four SmSm8Zr4 cuboctahedra, faces with six equivalent ZrSm12 cuboctahedra, and faces with twelve SmSm8Zr4 cuboctahedra. All Sm–Zr bond lengths are 3.51 Å. Zr is bonded to twelve Sm atoms to form ZrSm12 cuboctahedra that share corners with four equivalent ZrSm12 cuboctahedra, corners with eight equivalent SmSm8Zr4 cuboctahedra, edges with eight equivalent ZrSm12 cuboctahedra, edges with sixteen equivalent SmSm8Zr4 cuboctahedra, faces with four equivalent ZrSm12 cuboctahedra, and faces with fourteen SmSm8Zr4 cuboctahedra.},

  doi          = {10.17188/1313842},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1313842

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