Materials Data on KBa2Cd2Sb3 by Materials Project
KBa2Cd2Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are two shorter (3.52 Å) and two longer (3.67 Å) K–Sb bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.54–3.96 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form BaSb6 octahedra that share corners with two equivalent BaSb6 octahedra, corners with five equivalent CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ba–Sb bond distances ranging from 3.49–3.70 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with five equivalent BaSb6 octahedra, corners with seven CdSb4 tetrahedra, and a faceface with one BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Cd–Sb bond distances ranging from 2.97–3.09 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with seven CdSb4 tetrahedra and edges with four equivalent BaSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.92–3.17 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five Ba2+ and three Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to two equivalent K1+, three Ba2+, and three Cd2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to two equivalent K1+, four Ba2+, and two Cd2+ 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:
- 1689382
- Report Number(s):
- mp-1205075
- Country of Publication:
- United States
- Language:
- English
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