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Materials Data on Cd3B by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1701243· OSTI ID:1701243
Cd3B is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent B atoms to form CdCd8B4 cuboctahedra that share corners with twelve equivalent CdCd8B4 cuboctahedra, edges with eight equivalent BCd12 cuboctahedra, edges with sixteen CdCd8B4 cuboctahedra, faces with four equivalent BCd12 cuboctahedra, and faces with fourteen CdCd8B4 cuboctahedra. There are four shorter (2.90 Å) and four longer (3.02 Å) Cd–Cd bond lengths. All Cd–B bond lengths are 3.02 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent B atoms to form distorted CdCd8B4 cuboctahedra that share corners with four equivalent CdCd8B4 cuboctahedra, corners with eight equivalent BCd12 cuboctahedra, edges with twenty-four CdCd8B4 cuboctahedra, faces with six equivalent BCd12 cuboctahedra, and faces with twelve CdCd8B4 cuboctahedra. All Cd–B bond lengths are 2.90 Å. B is bonded to twelve Cd atoms to form distorted BCd12 cuboctahedra that share corners with four equivalent BCd12 cuboctahedra, corners with eight equivalent CdCd8B4 cuboctahedra, edges with eight equivalent BCd12 cuboctahedra, edges with sixteen equivalent CdCd8B4 cuboctahedra, faces with four equivalent BCd12 cuboctahedra, and faces with fourteen CdCd8B4 cuboctahedra.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1701243
Report Number(s):
mp-1183580
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
B-Cd
Cd3B
crystal structure