Materials Data on CaYb3 by Materials Project

doi:10.17188/1704330

Title: Materials Data on CaYb3 by Materials Project

Dataset
Other Related Research

Abstract

CaYb3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded to twelve Yb atoms to form CaYb12 cuboctahedra that share corners with four equivalent CaYb12 cuboctahedra, corners with eight equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaYb12 cuboctahedra, edges with sixteen equivalent YbCa4Yb8 cuboctahedra, faces with four equivalent CaYb12 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Ca–Yb bond distances ranging from 3.83–3.90 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ca and eight Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaYb12 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaYb12 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.83–3.90 Å. In the second Yb site, Yb is bonded to four equivalent Ca and eight equivalent Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with four equivalent YbCa4Yb8 cuboctahedra, corners with eight equivalent CaYb12 cuboctahedra, edges with twenty-four YbCa4Yb8 cuboctahedra, faces with six equivalent CaYb12 cuboctahedra, and faces with twelve YbCa4Yb8 cuboctahedra.

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1227047

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; CaYb3; Ca-Yb

OSTI Identifier:: 1704330

DOI:: https://doi.org/10.17188/1704330

Citation Formats


                    The Materials Project. Materials Data on CaYb3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1704330.

Copy to clipboard


                    The Materials Project. Materials Data on CaYb3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1704330

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CaYb3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1704330.  https://www.osti.gov/servlets/purl/1704330. Pub date:Mon May 04 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1704330,

  title        = {Materials Data on CaYb3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaYb3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded to twelve Yb atoms to form CaYb12 cuboctahedra that share corners with four equivalent CaYb12 cuboctahedra, corners with eight equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaYb12 cuboctahedra, edges with sixteen equivalent YbCa4Yb8 cuboctahedra, faces with four equivalent CaYb12 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Ca–Yb bond distances ranging from 3.83–3.90 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ca and eight Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaYb12 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaYb12 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.83–3.90 Å. In the second Yb site, Yb is bonded to four equivalent Ca and eight equivalent Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with four equivalent YbCa4Yb8 cuboctahedra, corners with eight equivalent CaYb12 cuboctahedra, edges with twenty-four YbCa4Yb8 cuboctahedra, faces with six equivalent CaYb12 cuboctahedra, and faces with twelve YbCa4Yb8 cuboctahedra.},

  doi          = {10.17188/1704330},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1704330

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CaYb3 by Materials Project

Dataset The Materials Project

CaYb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Yb atoms to form CaYb12 cuboctahedra that share corners with twelve equivalent CaYb12 cuboctahedra, edges with twenty-four equivalent YbCa4Yb8 cuboctahedra, faces with six equivalent CaYb12 cuboctahedra, and faces with twelve equivalent YbCa4Yb8 cuboctahedra. All Ca–Yb bond lengths are 3.88 Å. Yb is bonded to four equivalent Ca and eight equivalent Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaYb12 cuboctahedra, edges with sixteen equivalent YbCa4Yb8 cuboctahedra, facesmore »« less
Materials Data on CaYb3 by Materials Project

Dataset The Materials Project

CaYb3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Yb atoms to form CaCa2Yb10 cuboctahedra that share corners with twelve equivalent CaCa2Yb10 cuboctahedra, edges with four equivalent CaCa2Yb10 cuboctahedra, edges with twenty YbCa4Yb8 cuboctahedra, faces with two equivalent CaCa2Yb10 cuboctahedra, and faces with sixteen YbCa4Yb8 cuboctahedra. Both Ca–Ca bond lengths are 3.79 Å. There are a spread of Ca–Yb bond distances ranging from 3.80–3.96 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ca and eight Yb atoms tomore »« less
Materials Data on CaYb3 by Materials Project

Dataset The Materials Project

CaYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Yb atoms to form CaYb12 cuboctahedra that share corners with six equivalent CaYb12 cuboctahedra, corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eighteen equivalent YbCa4Yb8 cuboctahedra, faces with eight equivalent CaYb12 cuboctahedra, and faces with twelve equivalent YbCa4Yb8 cuboctahedra. There are six shorter (3.84 Å) and six longer (3.93 Å) Ca–Yb bond lengths. Yb is bonded to four equivalent Ca and eight equivalent Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with four equivalent CaYb12 cuboctahedra,more »« less
Materials Data on CaYb3(InGe2)2 by Materials Project

Dataset The Materials Project

CaYb3(InGe2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to four equivalent In and six Ge atoms. All Ca–In bond lengths are 3.50 Å. There are two shorter (3.07 Å) and four longer (3.15 Å) Ca–Ge bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to four equivalent In and six Ge atoms. All Yb–In bond lengths are 3.50 Å. There are two shorter (3.06 Å) and four longer (3.13 Å) Yb–Ge bond lengths. In the second Yb site,more »« less
Materials Data on CaYb3 by Materials Project

Dataset The Materials Project

CaYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Ca–Yb bond lengths are 3.71 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Yb atoms. All Yb–Yb bond lengths are 3.71 Å. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Yb atoms.

Similar Records