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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Te2Br by Materials Project

Te2Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Te2Br ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. There are two shorter (2.87 Å) and one longer (3.00 Å) Te–Te bond lengths. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two equivalent Te and two equivalent Br atoms. Both Te–Br bond lengths are 2.98 Å. In the third Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. Both Te–Te bond lengths are 2.89 Å. In the fourth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two equivalent Te and two equivalent Br atoms. Both Te–Br bond lengths are 2.92 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two equivalent Te atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeBr4 by Materials Project

TeBr4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TeBr4 clusters. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.54–3.11 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.09 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeBr6 by Materials Project

TeBr6 is Copper structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two TeBr6 clusters. Te6+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.57 Å) and four longer (2.58 Å) Te–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗