Materials Data on Ba5Hf4S13 by Materials Project
Ba5Hf4S13 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with eight BaS12 cuboctahedra, faces with five BaS12 cuboctahedra, and faces with eight HfS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.47–3.59 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with eight equivalent HfS6 octahedra. All Ba–S bond lengths are 3.54 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with five HfS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Hf–S bond distances ranging from 2.49–2.58 Å. In the second Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with six HfS6 octahedra and faces with eight BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.50 Å) and one longer (2.53 Å) Hf–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. All S–Ba bond lengths are 3.54 Å. Both S–Hf bond lengths are 2.53 Å. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Hf4+ atoms. In the fourth S2- site, S2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Hf4+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Hf4+ atom. In the sixth S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms.