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Title: Materials Data on K16Na9(Tl6Cd)3 by Materials Project

Abstract

K16Na9(CdTl6)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to six K, four Na, and six Tl atoms. There are a spread of K–K bond distances ranging from 4.06–4.45 Å. There are two shorter (4.10 Å) and two longer (4.13 Å) K–Na bond lengths. There are a spread of K–Tl bond distances ranging from 3.99–4.20 Å. In the second K site, K is bonded in a 4-coordinate geometry to five K, four equivalent Na, two equivalent Cd, and six Tl atoms. There are two shorter (4.11 Å) and three longer (4.19 Å) K–K bond lengths. All K–Na bond lengths are 4.20 Å. Both K–Cd bond lengths are 3.96 Å. There are two shorter (4.10 Å) and four longer (4.20 Å) K–Tl bond lengths. In the third K site, K is bonded in a 3-coordinate geometry to three K and four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.82–4.06 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to three equivalent K and six equivalent Tl atoms. All K–Tl bond lengthsmore » are 3.84 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four K, one Cd, and five Tl atoms. The Na–Cd bond length is 3.18 Å. There are a spread of Na–Tl bond distances ranging from 3.26–3.46 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent K and six Tl atoms. There are four shorter (3.32 Å) and two longer (3.43 Å) Na–Tl bond lengths. Cd is bonded in a 12-coordinate geometry to two equivalent K, two equivalent Na, and six Tl atoms. There are four shorter (3.18 Å) and two longer (3.39 Å) Cd–Tl bond lengths. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded to six K, three equivalent Na, and three equivalent Tl atoms to form a mixture of distorted face and corner-sharing TlK6Na3Tl3 cuboctahedra. All Tl–Tl bond lengths are 3.25 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three equivalent Na, three equivalent Cd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.32 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six K, two equivalent Na, two equivalent Cd, and two Tl atoms. The Tl–Tl bond length is 3.21 Å. In the fourth Tl site, Tl is bonded in a 3-coordinate geometry to three equivalent K, three Na, and two Tl atoms. The Tl–Tl bond length is 3.24 Å. In the fifth Tl site, Tl is bonded to six K, three equivalent Na, and three equivalent Tl atoms to form a mixture of distorted face and corner-sharing TlK6Na3Tl3 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1197369
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; K16Na9(Tl6Cd)3; Cd-K-Na-Tl
OSTI Identifier:
1753181
DOI:
https://doi.org/10.17188/1753181

Citation Formats

The Materials Project. Materials Data on K16Na9(Tl6Cd)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753181.
The Materials Project. Materials Data on K16Na9(Tl6Cd)3 by Materials Project. United States. doi:https://doi.org/10.17188/1753181
The Materials Project. 2020. "Materials Data on K16Na9(Tl6Cd)3 by Materials Project". United States. doi:https://doi.org/10.17188/1753181. https://www.osti.gov/servlets/purl/1753181. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753181,
title = {Materials Data on K16Na9(Tl6Cd)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K16Na9(CdTl6)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to six K, four Na, and six Tl atoms. There are a spread of K–K bond distances ranging from 4.06–4.45 Å. There are two shorter (4.10 Å) and two longer (4.13 Å) K–Na bond lengths. There are a spread of K–Tl bond distances ranging from 3.99–4.20 Å. In the second K site, K is bonded in a 4-coordinate geometry to five K, four equivalent Na, two equivalent Cd, and six Tl atoms. There are two shorter (4.11 Å) and three longer (4.19 Å) K–K bond lengths. All K–Na bond lengths are 4.20 Å. Both K–Cd bond lengths are 3.96 Å. There are two shorter (4.10 Å) and four longer (4.20 Å) K–Tl bond lengths. In the third K site, K is bonded in a 3-coordinate geometry to three K and four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.82–4.06 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to three equivalent K and six equivalent Tl atoms. All K–Tl bond lengths are 3.84 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four K, one Cd, and five Tl atoms. The Na–Cd bond length is 3.18 Å. There are a spread of Na–Tl bond distances ranging from 3.26–3.46 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent K and six Tl atoms. There are four shorter (3.32 Å) and two longer (3.43 Å) Na–Tl bond lengths. Cd is bonded in a 12-coordinate geometry to two equivalent K, two equivalent Na, and six Tl atoms. There are four shorter (3.18 Å) and two longer (3.39 Å) Cd–Tl bond lengths. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded to six K, three equivalent Na, and three equivalent Tl atoms to form a mixture of distorted face and corner-sharing TlK6Na3Tl3 cuboctahedra. All Tl–Tl bond lengths are 3.25 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three equivalent Na, three equivalent Cd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.32 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six K, two equivalent Na, two equivalent Cd, and two Tl atoms. The Tl–Tl bond length is 3.21 Å. In the fourth Tl site, Tl is bonded in a 3-coordinate geometry to three equivalent K, three Na, and two Tl atoms. The Tl–Tl bond length is 3.24 Å. In the fifth Tl site, Tl is bonded to six K, three equivalent Na, and three equivalent Tl atoms to form a mixture of distorted face and corner-sharing TlK6Na3Tl3 cuboctahedra.},
doi = {10.17188/1753181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}