Materials Data on Ba6Hf5S16 by Materials Project
Ba6Hf5S16 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 3.46–3.59 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 HfS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.52–3.56 Å. There are three inequivalent Hf4+ sites. In the first 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 a spread of Hf–S bond distances ranging from 2.49–2.53 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 equivalent BaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.51 Å) Hf–S bond lengths. In the third 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 2.49–2.59 Å. 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. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Hf4+ atom. In the third S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Hf4+ atoms. In the fifth S2- site, S2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Hf4+ atoms. In the sixth S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms.