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Title: Materials Data on KMg6Ti by Materials Project

Abstract

KMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent TiMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8Ti2 cuboctahedra, and faces with four equivalent TiMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.35–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Ti atoms to form distorted MgK2Mg8Ti2 cuboctahedra that share corners with twelve equivalent MgK2Mg8Ti2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with six equivalent MgK2Mg8Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.30 Å. There are one shorter (3.34 Å) and one longer (3.37 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. There are one shorter (2.97 Å) and onemore » longer (2.98 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.08 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. Both Mg–Ti bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. Both Mg–Ti bond lengths are 3.10 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8Ti2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1021423
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; KMg6Ti; K-Mg-Ti
OSTI Identifier:
1738986
DOI:
https://doi.org/10.17188/1738986

Citation Formats

The Materials Project. Materials Data on KMg6Ti by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738986.
The Materials Project. Materials Data on KMg6Ti by Materials Project. United States. doi:https://doi.org/10.17188/1738986
The Materials Project. 2020. "Materials Data on KMg6Ti by Materials Project". United States. doi:https://doi.org/10.17188/1738986. https://www.osti.gov/servlets/purl/1738986. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738986,
title = {Materials Data on KMg6Ti by Materials Project},
author = {The Materials Project},
abstractNote = {KMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent TiMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8Ti2 cuboctahedra, and faces with four equivalent TiMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.35–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Ti atoms to form distorted MgK2Mg8Ti2 cuboctahedra that share corners with twelve equivalent MgK2Mg8Ti2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with six equivalent MgK2Mg8Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.30 Å. There are one shorter (3.34 Å) and one longer (3.37 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.08 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. Both Mg–Ti bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. Both Mg–Ti bond lengths are 3.10 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8Ti2 cuboctahedra.},
doi = {10.17188/1738986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}