Materials Data on KGaSb4 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1203721· OSTI ID:1203721

KGaSb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Sb1- atoms. There are two shorter (3.70 Å) and five longer (3.73 Å) K–Sb bond lengths. Ga3+ is bonded to four Sb1- atoms to form corner-sharing GaSb4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.72 Å) Ga–Sb bond lengths. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ga3+, and one Sb1- atom. The Sb–Sb bond length is 2.87 Å. In the second Sb1- site, Sb1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ga3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.91 Å. In the third Sb1- site, Sb1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ga3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.90 Å. In the fourth Sb1- site, Sb1- is bonded in a distorted T-shaped geometry to three Sb1- atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1203721
• Report Number(s): mp-29374
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-K-Sb
KGaSb4
crystal structure