Materials Data on Te6MoBr3 by Materials Project

Abstract

MoTe6Br3 crystallizes in the triclinic P-1 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 2.74–2.89 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 2-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. There are one shorter (2.79 Å) and one longer (2.88 Å) Te–Te bond lengths. There are one shorter (2.80 Å) and one longer (3.26 Å) Te–Br bond lengths. In the second Te site, Te is bonded in a 5-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. Both Te–Te bond lengths are 2.81 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Te–Br bond lengths. In the third Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. There are one shorter (2.79 Å) and one longer (2.89 Å) Te–Te bond lengths. There are one shorter (2.80 Å) and one longer (3.39 Å) Te–Br bond lengths. In the fourth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–Br bond distances ranging from 3.24–3.84 Å. In the fifth Te site, Te is bonded in a 5-coordinate geometry to two equivalent Mo3+, one Te, and two Br1- atoms. The Te–Te bond length is 2.80 Å. There are one shorter (3.75 Å) and one longer (3.82 Å) Te–Br bond lengths. In the sixth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.35–3.83 Å. In the seventh Te site, Te is bonded in a 6-coordinate geometry to two equivalent Mo3+, one Te, and three Br1- atoms. The Te–Te bond length is 2.77 Å. There are a spread of Te–Br bond distances ranging from 3.73–3.92 Å. In the eighth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.50–3.99 Å. In the ninth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–Br bond distances ranging from 3.24–3.59 Å. In the tenth Te site, Te is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.11–3.84 Å. In the eleventh Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.21–3.92 Å. In the twelfth Te site, Te is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te, and two Br1- atoms. There are one shorter (3.17 Å) and one longer (3.82 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Te atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to six Te atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Te atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Te atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to five Te atoms.