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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Te7As5I by Materials Project

As5Te7I is Krennerite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one As5Te7I sheet oriented in the (0, 0, 1) direction. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded in a 3-coordinate geometry to two equivalent Te+1.14- and one I1- atom. Both As–Te bond lengths are 2.73 Å. The As–I bond length is 2.72 Å. In the second As+1.80+ site, As+1.80+ is bonded to four Te+1.14- and two equivalent I1- atoms to form distorted edge-sharing AsTe4I2 octahedra. There are a spread of As–Te bond distances ranging from 2.69–3.38 Å. Both As–I bond lengths are 3.36 Å. In the third As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.79–2.99 Å. In the fourth As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.74–3.12 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a 5-coordinate geometry to three Te+1.14- atoms. There are one shorter (2.67 Å) and two longer (2.73 Å) As–Te bond lengths. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fifth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to three As+1.80+ and one I1- atom. The Te–I bond length is 3.86 Å. I1- is bonded in a distorted single-bond geometry to three As+1.80+ and one Te+1.14- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7As5I by Materials Project

As5Te7I is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded to five Te+1.14- and one I1- atom to form edge-sharing AsTe5I octahedra. There are a spread of As–Te bond distances ranging from 2.73–2.96 Å. The As–I bond length is 3.14 Å. In the second As+1.80+ site, As+1.80+ is bonded to four Te+1.14- and two equivalent I1- atoms to form AsTe4I2 octahedra that share edges with four AsTe5I octahedra and edges with two equivalent AsTe5 square pyramids. There are a spread of As–Te bond distances ranging from 2.72–3.20 Å. Both As–I bond lengths are 3.02 Å. In the third As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form AsTe6 octahedra that share corners with two equivalent AsTe5 square pyramids, edges with four AsTe5I octahedra, and an edgeedge with one AsTe5 square pyramid. There are a spread of As–Te bond distances ranging from 2.70–3.15 Å. In the fourth As+1.80+ site, As+1.80+ is bonded to five Te+1.14- atoms to form distorted AsTe5 square pyramids that share corners with two equivalent AsTe6 octahedra, edges with three AsTe6 octahedra, and edges with two equivalent AsTe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of As–Te bond distances ranging from 2.72–3.30 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a 3-coordinate geometry to three Te+1.14- atoms. There are one shorter (2.66 Å) and two longer (2.75 Å) As–Te bond lengths. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the second Te+1.14- site, Te+1.14- is bonded in a 5-coordinate geometry to five As+1.80+ atoms. In the third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fifth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to three As+1.80+ and one I1- atom. The Te–I bond length is 3.91 Å. In the sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 5-coordinate geometry to three As+1.80+ and two equivalent I1- atoms. Both Te–I bond lengths are 3.88 Å. I1- is bonded in a 6-coordinate geometry to three As+1.80+ and three Te+1.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7As5I by Materials Project

As5Te7I crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded in a rectangular see-saw-like geometry to three Te+1.14- and one I1- atom. There are a spread of As–Te bond distances ranging from 2.73–3.03 Å. The As–I bond length is 3.22 Å. In the second As+1.80+ site, As+1.80+ is bonded in a 4-coordinate geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.70–3.44 Å. In the third As+1.80+ site, As+1.80+ is bonded in a see-saw-like geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.69–3.21 Å. In the fourth As+1.80+ site, As+1.80+ is bonded in a distorted T-shaped geometry to two Te+1.14- and one I1- atom. There are one shorter (2.67 Å) and one longer (2.98 Å) As–Te bond lengths. The As–I bond length is 3.43 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a rectangular see-saw-like geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.81–3.06 Å. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to two As+1.80+, two Te+1.14-, and one I1- atom. There are one shorter (2.88 Å) and one longer (3.47 Å) Te–Te bond lengths. The Te–I bond length is 3.89 Å. In the second Te+1.14- site, Te+1.14- is bonded in a 7-coordinate geometry to three As+1.80+, three Te+1.14-, and one I1- atom. There are a spread of Te–Te bond distances ranging from 2.94–3.83 Å. The Te–I bond length is 4.09 Å. In the third Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to two As+1.80+ and two Te+1.14- atoms. There are one shorter (2.97 Å) and one longer (3.17 Å) Te–Te bond lengths. In the fourth Te+1.14- site, Te+1.14- is bonded in a distorted square pyramidal geometry to three As+1.80+, one Te+1.14-, and one I1- atom. The Te–I bond length is 3.48 Å. In the fifth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to three As+1.80+, two Te+1.14-, and one I1- atom. The Te–Te bond length is 3.23 Å. The Te–I bond length is 3.64 Å. In the sixth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to three As+1.80+ and three Te+1.14- atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to one As+1.80+, three Te+1.14-, and one I1- atom. The Te–I bond length is 3.45 Å. I1- is bonded in a 6-coordinate geometry to two As+1.80+ and five Te+1.14- atoms.

36 MATERIALS SCIENCE↗