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Title: Materials Data on K6Na15Tl18H by Materials Project

Abstract

K6Na15Tl18H 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 4.06 Å. There are a spread of K–Na bond distances ranging from 3.89–4.12 Å. There are four shorter (3.76 Å) and two longer (3.82 Å) K–Tl bond lengths. There are three inequivalent Na sites. In the first Na site, Na is bonded to twelve equivalent Tl atoms to form corner-sharing NaTl12 cuboctahedra. All Na–Tl bond lengths are 3.25 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.35 Å) and three longer (3.38 Å) Na–Tl bond lengths. In the third Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent NaTl12 cuboctahedra, corners with two equivalent HTl6 octahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are two shorter (3.27 Å) and two longer (3.53 Å) Na–Tlmore » bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Na and one H atom. The Tl–H bond length is 2.45 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, four Na, and five equivalent Tl atoms. There are one shorter (3.39 Å) and four longer (3.42 Å) Tl–Tl bond lengths. H is bonded to six equivalent Tl atoms to form HTl6 octahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-733675
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; K6Na15Tl18H; H-K-Na-Tl
OSTI Identifier:
1287702
DOI:
10.17188/1287702

Citation Formats

The Materials Project. Materials Data on K6Na15Tl18H by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287702.
The Materials Project. Materials Data on K6Na15Tl18H by Materials Project. United States. doi:10.17188/1287702.
The Materials Project. 2020. "Materials Data on K6Na15Tl18H by Materials Project". United States. doi:10.17188/1287702. https://www.osti.gov/servlets/purl/1287702. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287702,
title = {Materials Data on K6Na15Tl18H by Materials Project},
author = {The Materials Project},
abstractNote = {K6Na15Tl18H 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 4.06 Å. There are a spread of K–Na bond distances ranging from 3.89–4.12 Å. There are four shorter (3.76 Å) and two longer (3.82 Å) K–Tl bond lengths. There are three inequivalent Na sites. In the first Na site, Na is bonded to twelve equivalent Tl atoms to form corner-sharing NaTl12 cuboctahedra. All Na–Tl bond lengths are 3.25 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.35 Å) and three longer (3.38 Å) Na–Tl bond lengths. In the third Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent NaTl12 cuboctahedra, corners with two equivalent HTl6 octahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are two shorter (3.27 Å) and two longer (3.53 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Na and one H atom. The Tl–H bond length is 2.45 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, four Na, and five equivalent Tl atoms. There are one shorter (3.39 Å) and four longer (3.42 Å) Tl–Tl bond lengths. H is bonded to six equivalent Tl atoms to form HTl6 octahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra.},
doi = {10.17188/1287702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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