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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Te10Mo3I10 by Materials Project

Mo3Te10I10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo3Te10I10 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.87 Å. The Mo–I bond length is 2.92 Å. In the second Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.87 Å. The Mo–I bond length is 2.92 Å. In the third Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.88 Å. The Mo–I bond length is 2.92 Å. There are ten inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to three Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.75–3.79 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to two Mo6+, one Te+0.80-, and five I1- atoms. The Te–Te bond length is 2.75 Å. There are a spread of Te–I bond distances ranging from 3.27–4.36 Å. In the third Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to two Mo6+, one Te+0.80-, and one I1- atom. The Te–I bond length is 3.98 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 7-coordinate geometry to two Mo6+, one Te+0.80-, and four I1- atoms. The Te–Te bond length is 2.76 Å. There are a spread of Te–I bond distances ranging from 3.28–4.21 Å. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to two Mo6+, one Te+0.80-, and two I1- atoms. There are one shorter (3.95 Å) and one longer (4.19 Å) Te–I bond lengths. In the sixth Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to two Mo6+, one Te+0.80-, and five I1- atoms. The Te–Te bond length is 2.74 Å. There are a spread of Te–I bond distances ranging from 3.34–4.56 Å. In the seventh Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two Mo6+, one Te+0.80-, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.96–4.20 Å. In the eighth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.02 Å. In the ninth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.04 Å. In the tenth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.82–3.04 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Mo6+ and three Te+0.80- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Te+0.80- atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to four Te+0.80- atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one Mo6+ and three Te+0.80- atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to three Te+0.80- atoms. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to two Te+0.80- atoms. In the seventh I1- site, I1- is bonded in a 6-coordinate geometry to one Mo6+ and five Te+0.80- atoms. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to four Te+0.80- atoms. In the ninth I1- site, I1- is bonded in a distorted single-bond geometry to three Te+0.80- atoms. In the tenth I1- site, I1- is bonded in a 8-coordinate geometry to three Te+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te21(Mo3I11)2 by Materials Project

Te21(Mo3I11)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded in a 5-coordinate geometry to one Mo+5.67+, three Te+0.57-, and one I1- atom. The Mo–Mo bond length is 2.22 Å. There are a spread of Mo–Te bond distances ranging from 2.70–2.90 Å. The Mo–I bond length is 2.82 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded in a 5-coordinate geometry to one Mo+5.67+, three Te+0.57-, and one I1- atom. The Mo–Mo bond length is 2.19 Å. There are a spread of Mo–Te bond distances ranging from 2.73–2.80 Å. The Mo–I bond length is 2.78 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to five Te+0.57- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.62–2.90 Å. The Mo–I bond length is 2.67 Å. In the fourth Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to five Te+0.57- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.59–2.84 Å. The Mo–I bond length is 2.75 Å. In the fifth Mo+5.67+ site, Mo+5.67+ is bonded in a 1-coordinate geometry to one Mo+5.67+, one Te+0.57-, and one I1- atom. The Mo–Te bond length is 2.86 Å. The Mo–I bond length is 2.67 Å. In the sixth Mo+5.67+ site, Mo+5.67+ is bonded in a 5-coordinate geometry to one Mo+5.67+, three Te+0.57-, and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.62–2.90 Å. The Mo–I bond length is 2.76 Å. There are twenty-one inequivalent Te+0.57- sites. In the first Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+, one Te+0.57-, and two I1- atoms. The Te–Te bond length is 2.84 Å. There are one shorter (3.95 Å) and one longer (4.20 Å) Te–I bond lengths. In the second Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ atom. In the third Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.38 Å. In the fourth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to two Mo+5.67+ and two I1- atoms. There are one shorter (2.89 Å) and one longer (3.17 Å) Te–I bond lengths. In the fifth Te+0.57- site, Te+0.57- is bonded in a 2-coordinate geometry to one Mo+5.67+ and one I1- atom. The Te–I bond length is 3.40 Å. In the sixth Te+0.57- site, Te+0.57- is bonded in a 7-coordinate geometry to one Mo+5.67+, three Te+0.57-, and three I1- atoms. There are one shorter (2.81 Å) and one longer (3.20 Å) Te–Te bond lengths. There are a spread of Te–I bond distances ranging from 3.55–4.14 Å. In the seventh Te+0.57- site, Te+0.57- is bonded in a distorted water-like geometry to two I1- atoms. There are one shorter (2.73 Å) and one longer (2.88 Å) Te–I bond lengths. In the eighth Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.91–3.12 Å. In the ninth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and one I1- atom. The Te–I bond length is 3.07 Å. In the tenth Te+0.57- site, Te+0.57- is bonded in a 5-coordinate geometry to two Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.31–3.81 Å. In the eleventh Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.85–3.78 Å. In the twelfth Te+0.57- site, Te+0.57- is bonded in a 6-coordinate geometry to one Mo+5.67+, two Te+0.57-, and three I1- atoms. There are one shorter (2.78 Å) and one longer (3.20 Å) Te–Te bond lengths. There are a spread of Te–I bond distances ranging from 3.25–3.97 Å. In the thirteenth Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.46 Å. In the fourteenth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Te+0.57- and one I1- atom. The Te–Te bond length is 2.68 Å. The Te–I bond length is 2.79 Å. In the fifteenth Te+0.57- site, Te+0.57- is bonded in a 3-coordinate geometry to one Mo+5.67+, one Te+0.57-, and one I1- atom. The Te–I bond length is 3.57 Å. In the sixteenth Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+, one Te+0.57-, and two I1- atoms. There are one shorter (3.31 Å) and one longer (3.82 Å) Te–I bond lengths. In the seventeenth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and two I1- atoms. There are one shorter (2.82 Å) and one longer (3.54 Å) Te–I bond lengths. In the eighteenth Te+0.57- site, Te+0.57- is bonded in a 5-coordinate geometry to one Mo+5.67+ and four I1- atoms. There are a spread of Te–I bond distances ranging from 2.82–3.32 Å. In the nineteenth Te+0.57- site, Te+0.57- is bonded in a 3-coordinate geometry to one Mo+5.67+, one Te+0.57-, and two I1- atoms. There are one shorter (3.27 Å) and one longer (3.91 Å) Te–I bond lengths. In the twentieth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Te+0.57- and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.99 Å. In the twenty-first Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and one Te+0.57- atom. There are twenty-two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Mo+5.67+ and two Te+0.57- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.67+ and four Te+0.57- atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Te+0.57- atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Te+0.57- atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.67+ and one Te+0.57- atom. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to three Te+0.57- atoms. In the tenth I1- site, I1- is bonded in a distorted single-bond geometry to one Te+0.57- atom. In the eleventh I1- site, I1- is bonded in a 1-coordinate geometry to three Te+0.57- atoms. In the twelfth I1- site, I1- is bonded in a 2-coordinate geometry to three Te+0.57- atoms. In the thirteenth I1- site, I1- is bonded in a 7-coordinate geometry to two Te+0.57- atoms. In the fourteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the fifteenth I1- site, I1- is bonded in a distorted single-bond geometry to one Mo+5.67+ atom. In the sixteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the seventeenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the eighteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the nineteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the twentieth I1- site, I1- is bonded in a distorted water-like geometry to two Te+0.57- atoms. In the twenty-first I1- site, I1- is bonded in a 2-coordinate geometry to one Mo+5.67+ and two Te+0.57- atoms. In the twenty-second I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.67+ and two Te+0.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6MoI3 by Materials Project

MoTe6I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Mo–Te bond distances ranging from 2.74–2.88 Å. In the second Mo3+ site, Mo3+ is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Mo–Te bond distances ranging from 2.75–2.88 Å. There are twelve inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to two Mo3+, one Te, and two I1- atoms. The Te–Te bond length is 2.82 Å. There are one shorter (3.81 Å) and one longer (3.94 Å) Te–I bond lengths. In the second Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three I1- atoms. There are one shorter (2.79 Å) and one longer (2.87 Å) Te–Te bond lengths. There are a spread of Te–I bond distances ranging from 3.56–3.87 Å. In the third Te site, Te is bonded in a 6-coordinate geometry to two Mo3+, one Te, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.24–4.07 Å. In the fourth Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and two I1- atoms. The Te–Te bond length is 2.80 Å. There are one shorter (3.14 Å) and one longer (3.52 Å) Te–I bond lengths. In the fifth Te site, Te is bonded in a 6-coordinate geometry to two Mo3+, one Te, and three I1- atoms. The Te–Te bond length is 2.82 Å. There are a spread of Te–I bond distances ranging from 3.72–3.96 Å. In the sixth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three I1- atoms. The Te–Te bond length is 2.85 Å. There are a spread of Te–I bond distances ranging from 3.43–3.97 Å. In the seventh Te site, Te is bonded in a 1-coordinate geometry to two Mo3+, one Te, and two I1- atoms. There are one shorter (3.26 Å) and one longer (3.91 Å) Te–I bond lengths. In the eighth Te site, Te is bonded in a 5-coordinate geometry to one Mo3+, two Te, and two I1- atoms. There are one shorter (3.46 Å) and one longer (3.51 Å) Te–I bond lengths. In the ninth Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and three I1- atoms. There are one shorter (2.81 Å) and one longer (2.89 Å) Te–Te bond lengths. There are a spread of Te–I bond distances ranging from 3.30–4.19 Å. In the tenth Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and two I1- atoms. The Te–Te bond length is 2.80 Å. There are one shorter (3.03 Å) and one longer (3.49 Å) Te–I bond lengths. In the eleventh Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three I1- atoms. The Te–Te bond length is 2.85 Å. There are a spread of Te–I bond distances ranging from 3.63–3.88 Å. In the twelfth Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and two I1- atoms. There are one shorter (3.24 Å) and one longer (3.75 Å) Te–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Te atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to five Te atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to five Te atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to five Te atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to five Te atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to six Te atoms.

36 MATERIALS SCIENCE↗