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Title: Materials Data on K14(Tl7Cd3)3 by Materials Project

Abstract

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 cuboctahedramore » 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.« less

Publication Date:
Other Number(s):
mp-569896
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K14(Tl7Cd3)3; Cd-K-Tl
OSTI Identifier:
1275325
DOI:
10.17188/1275325

Citation Formats

The Materials Project. Materials Data on K14(Tl7Cd3)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1275325.
The Materials Project. Materials Data on K14(Tl7Cd3)3 by Materials Project. United States. doi:10.17188/1275325.
The Materials Project. 2017. "Materials Data on K14(Tl7Cd3)3 by Materials Project". United States. doi:10.17188/1275325. https://www.osti.gov/servlets/purl/1275325. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1275325,
title = {Materials Data on K14(Tl7Cd3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1275325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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