Materials Data on K14(Tl7Cd3)3 by Materials Project

Dataset · Wed May 10 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1275325· OSTI ID:1275325

K14(Cd3Tl7)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 11-coordinate geometry to four Cd and seven Tl atoms. There are two shorter (3.74 Å) and two longer (3.86 Å) K–Cd bond lengths. There are a spread of K–Tl bond distances ranging from 3.76–4.03 Å. In the second K site, K is bonded in a 3-coordinate geometry to eight Tl atoms. There are a spread of K–Tl bond distances ranging from 3.61–4.14 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine Tl atoms. There are six shorter (3.98 Å) and three longer (4.10 Å) K–Tl bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to four equivalent K, four Cd, and two equivalent Tl atoms. There are two shorter (2.92 Å) and two longer (3.10 Å) Cd–Cd bond lengths. Both Cd–Tl bond lengths are 3.08 Å. In the second Cd site, Cd is bonded to two equivalent K, four Cd, and six Tl atoms to form CdK2Tl6Cd4 cuboctahedra that share corners with two equivalent CdK2Tl6Cd4 cuboctahedra, corners with two equivalent TlK6Tl6 cuboctahedra, and faces with six equivalent CdK2Tl6Cd4 cuboctahedra. There are one shorter (3.05 Å) and two longer (3.19 Å) Cd–Cd bond lengths. There are a spread of Cd–Tl bond distances ranging from 3.28–3.43 Å. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted q6 geometry to six K, three equivalent Cd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.27 Å. In the second Tl site, Tl is bonded in a 11-coordinate geometry to four K, five Cd, and two equivalent Tl atoms. In the third Tl site, Tl is bonded in a 2-coordinate geometry to four K and six Tl atoms. There are four shorter (3.18 Å) and two longer (3.50 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded to six K and six Tl atoms to form distorted TlK6Tl6 cuboctahedra that share corners with six equivalent CdK2Tl6Cd4 cuboctahedra and a faceface with one TlK6Tl6 cuboctahedra. All Tl–Tl bond lengths are 3.18 Å. In the fifth Tl site, Tl is bonded in a 1-coordinate geometry to six K and four Tl atoms. The Tl–Tl bond length is 3.30 Å.

• 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: 1275325
• Report Number(s): mp-569896
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-K-Tl
K14(Tl7Cd3)3
crystal structure