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DOE OSTI2020

Materials Data on BaTe by Materials Project

BaTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing BaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–Te bond lengths are 3.54 Å. Te2- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing TeBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTe2 by Materials Project

BaTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Ba–Te bond lengths are 3.62 Å. Te1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Te1- atom. The Te–Te bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTe by Materials Project

BaTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Ba–Te bond lengths are 3.69 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Te by Materials Project

Ba3Te crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a distorted see-saw-like geometry to four equivalent Te atoms. There are two shorter (3.79 Å) and two longer (3.99 Å) Ba–Te bond lengths. Te is bonded to twelve equivalent Ba atoms to form a mixture of face and corner-sharing TeBa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTe3 by Materials Project

BaTe3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to twelve Te atoms. There are a spread of Ba–Te bond distances ranging from 3.65–4.07 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to four equivalent Ba and two equivalent Te atoms. There are one shorter (2.85 Å) and one longer (3.50 Å) Te–Te bond lengths. In the second Te site, Te is bonded in a 2-coordinate geometry to four equivalent Ba and four equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Te by Materials Project

Ba3Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Te atoms to form a mixture of distorted corner, edge, and face-sharing BaBa8Te4 cuboctahedra. There are four shorter (3.79 Å) and four longer (4.29 Å) Ba–Ba bond lengths. All Ba–Te bond lengths are 4.29 Å. In the second Ba site, Ba is bonded in a square co-planar geometry to eight equivalent Ba and four equivalent Te atoms. All Ba–Te bond lengths are 3.79 Å. Te is bonded in a square co-planar geometry to twelve Ba atoms.

36 MATERIALS SCIENCE↗