Materials Data on Ba9(LaS6)2 by Materials Project
Ba9(LaS6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with two equivalent LaS6 octahedra, corners with three BaS6 octahedra, edges with two equivalent LaS6 octahedra, and edges with nine BaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ba–S bond distances ranging from 3.06–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BaS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (3.19 Å) and four longer (3.22 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with two equivalent LaS6 octahedra, corners with three BaS6 octahedra, edges with two equivalent LaS6 octahedra, and edges with nine BaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ba–S bond distances ranging from 3.06–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (3.21 Å) and two longer (3.22 Å) Ba–S bond lengths. La3+ is bonded to six equivalent S2- atoms to form LaS6 octahedra that share corners with six BaS6 octahedra, edges with three equivalent LaS6 octahedra, and edges with six BaS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All La–S bond lengths are 2.96 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and two equivalent La3+ atoms to form SBa3La2 square pyramids that share corners with three SBa6 octahedra, corners with six equivalent SBa3La2 square pyramids, edges with three SBa6 octahedra, and edges with five equivalent SBa3La2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the second S2- site, S2- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three SBa6 octahedra, corners with three equivalent SBa3La2 square pyramids, edges with nine SBa6 octahedra, and edges with three equivalent SBa3La2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three SBa6 octahedra, corners with three equivalent SBa3La2 square pyramids, edges with nine SBa6 octahedra, and edges with three equivalent SBa3La2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1282626
- Report Number(s):
- mp-675219
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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