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Title: Materials Data on K3Ga13 by Materials Project

Abstract

K3Ga13 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two K and thirteen Ga atoms. There are one shorter (3.64 Å) and one longer (3.97 Å) K–K bond lengths. There are a spread of K–Ga bond distances ranging from 3.31–4.00 Å. In the second K site, K is bonded in a 1-coordinate geometry to one K and fourteen Ga atoms. There are a spread of K–Ga bond distances ranging from 3.40–3.79 Å. In the third K site, K is bonded in a 6-coordinate geometry to one K and eight Ga atoms. There are a spread of K–Ga bond distances ranging from 3.45–3.88 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.77 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.75 Å. In the third Ga site, Ga ismore » bonded in a 9-coordinate geometry to three K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.80 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.86 Å. In the fifth Ga site, Ga is bonded in a 7-coordinate geometry to three K and four Ga atoms. The Ga–Ga bond length is 2.61 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. Both Ga–Ga bond lengths are 2.60 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four K and five Ga atoms. There are two shorter (2.65 Å) and one longer (2.75 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent K and three Ga atoms. The Ga–Ga bond length is 2.51 Å. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to seven Ga atoms. All Ga–Ga bond lengths are 2.87 Å. In the tenth Ga site, Ga is bonded in a 8-coordinate geometry to two K and six Ga atoms. There are one shorter (2.53 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are one shorter (2.62 Å) and one longer (2.70 Å) Ga–Ga bond lengths.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-680682
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; K3Ga13; Ga-K
OSTI Identifier:
1283705
DOI:
10.17188/1283705

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3Ga13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283705.
Persson, Kristin, & Project, Materials. Materials Data on K3Ga13 by Materials Project. United States. doi:10.17188/1283705.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3Ga13 by Materials Project". United States. doi:10.17188/1283705. https://www.osti.gov/servlets/purl/1283705. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283705,
title = {Materials Data on K3Ga13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3Ga13 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two K and thirteen Ga atoms. There are one shorter (3.64 Å) and one longer (3.97 Å) K–K bond lengths. There are a spread of K–Ga bond distances ranging from 3.31–4.00 Å. In the second K site, K is bonded in a 1-coordinate geometry to one K and fourteen Ga atoms. There are a spread of K–Ga bond distances ranging from 3.40–3.79 Å. In the third K site, K is bonded in a 6-coordinate geometry to one K and eight Ga atoms. There are a spread of K–Ga bond distances ranging from 3.45–3.88 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.77 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.75 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.80 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.86 Å. In the fifth Ga site, Ga is bonded in a 7-coordinate geometry to three K and four Ga atoms. The Ga–Ga bond length is 2.61 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. Both Ga–Ga bond lengths are 2.60 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four K and five Ga atoms. There are two shorter (2.65 Å) and one longer (2.75 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent K and three Ga atoms. The Ga–Ga bond length is 2.51 Å. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to seven Ga atoms. All Ga–Ga bond lengths are 2.87 Å. In the tenth Ga site, Ga is bonded in a 8-coordinate geometry to two K and six Ga atoms. There are one shorter (2.53 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are one shorter (2.62 Å) and one longer (2.70 Å) Ga–Ga bond lengths.},
doi = {10.17188/1283705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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