Materials Data on Na3Ca by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1698746· OSTI ID:1698746

Na3Ca is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Ca atoms to form NaNa8Ca4 cuboctahedra that share corners with four equivalent CaNa12 cuboctahedra, corners with fourteen NaNa8Ca4 cuboctahedra, edges with six equivalent CaNa12 cuboctahedra, edges with twelve NaNa8Ca4 cuboctahedra, faces with four equivalent CaNa12 cuboctahedra, and faces with sixteen NaNa8Ca4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.68–3.93 Å. There are two shorter (3.76 Å) and two longer (3.82 Å) Na–Ca bond lengths. In the second Na site, Na is bonded to eight Na and four equivalent Ca atoms to form NaNa8Ca4 cuboctahedra that share corners with four equivalent CaNa12 cuboctahedra, corners with fourteen NaNa8Ca4 cuboctahedra, edges with six equivalent CaNa12 cuboctahedra, edges with twelve NaNa8Ca4 cuboctahedra, faces with four equivalent CaNa12 cuboctahedra, and faces with sixteen NaNa8Ca4 cuboctahedra. There are one shorter (3.70 Å) and one longer (3.93 Å) Na–Na bond lengths. There are two shorter (3.76 Å) and two longer (3.82 Å) Na–Ca bond lengths. In the third Na site, Na is bonded to eight Na and four equivalent Ca atoms to form NaNa8Ca4 cuboctahedra that share corners with four equivalent CaNa12 cuboctahedra, corners with fourteen NaNa8Ca4 cuboctahedra, edges with six equivalent CaNa12 cuboctahedra, edges with twelve NaNa8Ca4 cuboctahedra, faces with four equivalent CaNa12 cuboctahedra, and faces with sixteen NaNa8Ca4 cuboctahedra. Both Na–Na bond lengths are 3.68 Å. There are two shorter (3.76 Å) and two longer (3.82 Å) Na–Ca bond lengths. Ca is bonded to twelve Na atoms to form CaNa12 cuboctahedra that share corners with six equivalent CaNa12 cuboctahedra, corners with twelve NaNa8Ca4 cuboctahedra, edges with eighteen NaNa8Ca4 cuboctahedra, faces with eight equivalent CaNa12 cuboctahedra, and faces with twelve NaNa8Ca4 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: 1698746
• Report Number(s): mp-1186042
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Na
Na3Ca
crystal structure