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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Zr2S7 by Materials Project

Ba3Zr2S7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two 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 3.13–3.81 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four equivalent BaS12 cuboctahedra, faces with four equivalent BaS12 cuboctahedra, and faces with eight equivalent ZrS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.51–3.58 Å. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent ZrS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Zr–S bond distances ranging from 2.52–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded to four Ba2+ and two equivalent Zr4+ atoms to form a mixture of distorted face and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Zr2S7 by Materials Project

Ba3Zr2S7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.48 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Zr–S bond distances ranging from 2.53–2.59 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba2+ and one Zr4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the fourth S2- site, S2- is bonded to four Ba2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Zr2S7 by Materials Project

Ba3Zr2S7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two 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 3.12–3.59 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four equivalent BaS12 cuboctahedra, faces with four equivalent BaS12 cuboctahedra, and faces with eight equivalent ZrS6 octahedra. There are eight shorter (3.54 Å) and four longer (3.56 Å) Ba–S bond lengths. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent ZrS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.52–2.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Zr4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗