Materials Data on Re3Te8Cl3 by Materials Project
Re3Te8Cl3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Re+6.33+ sites. In the first Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are one shorter (2.71 Å) and four longer (2.74 Å) Re–Te bond lengths. In the second Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.68–2.76 Å. In the third Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re+6.33+ and one Te2- atom. The Te–Te bond length is 2.81 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re+6.33+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two Te2- and one Cl1- atom. The Te–Te bond length is 2.81 Å. The Te–Cl bond length is 4.17 Å. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and two Cl1- atoms. There are one shorter (3.58 Å) and one longer (3.73 Å) Te–Cl bond lengths. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Re+6.33+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.42–3.11 Å. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and two equivalent Cl1- atoms. There are one shorter (3.65 Å) and one longer (3.82 Å) Te–Cl bond lengths. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Re+6.33+, two Te2-, and one Cl1- atom. The Te–Te bond length is 2.99 Å. The Te–Cl bond length is 3.92 Å. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.10 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Te2- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Te2- atoms.