Materials Data on K6Na14Tl18Hg by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1745289· OSTI ID:1745289

K6Na14HgTl18 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.08 Å. There are a spread of K–Na bond distances ranging from 3.87–4.13 Å. There are four shorter (3.76 Å) and two longer (3.82 Å) K–Tl bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.36 Å) and three longer (3.37 Å) Na–Tl bond lengths. In the second Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent HgTl12 cuboctahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. There are two shorter (3.28 Å) and two longer (3.56 Å) Na–Tl bond lengths. Hg is bonded to twelve equivalent Tl atoms to form HgTl12 cuboctahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra. All Hg–Tl bond lengths are 3.24 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six Na atoms. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three Na, one Hg, and five equivalent Tl atoms. There are one shorter (3.38 Å) and four longer (3.42 Å) Tl–Tl bond lengths.

• 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: 1745289
• Report Number(s): mp-1211808
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hg-K-Na-Tl
K6Na14Tl18Hg
crystal structure