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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2HfS4 by Materials Project

Ba2HfS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.53 Å. Hf4+ is bonded to six S2- atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.48 Å) and two longer (2.57 Å) Hf–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Hf4+ atom to form distorted SBa5Hf octahedra that share corners with seventeen SBa5Hf octahedra, edges with eight equivalent SBa5Hf octahedra, and faces with four equivalent SBa4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Hf4+ atoms to form distorted SBa4Hf2 octahedra that share corners with fourteen SBa5Hf octahedra, edges with two equivalent SBa4Hf2 octahedra, and faces with eight SBa5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHfS3 by Materials Project

BaHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.36 Å. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.44–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHfS3 by Materials Project

BaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.41 Å. Hf4+ is bonded to six S2- atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.53 Å) and four longer (2.54 Å) Hf–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗