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.