Materials Data on Re3Te4Cl5 by Materials Project

Abstract

Re3Te4Cl5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to three Te2- and two Cl1- atoms to form distorted edge-sharing ReTe3Cl2 square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.74 Å. There are one shorter (2.41 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the second Re+4.33+ site, Re+4.33+ is bonded to three Te2- and two Cl1- atoms to form distorted edge-sharing ReTe3Cl2 square pyramids. There are one shorter (2.68 Å) and two longer (2.73 Å) Re–Te bond lengths. There are one shorter (2.38 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the third Re+4.33+ site, Re+4.33+ is bonded to two Te2- and three Cl1- atoms to form distorted edge-sharing ReTe2Cl3 square pyramids. There are one shorter (2.68 Å) and one longer (2.69 Å) Re–Te bond lengths. There are one shorter (2.38 Å) and two longer (2.52 Å) Re–Cl bond lengths. In the fourth Re+4.33+ site, Re+4.33+ is bonded to two Te2- and three Cl1- atoms to form distorted edge-sharing ReTe2Cl3 square pyramids. Both Re–Te bond lengths are 2.69 Å. There are one shorter (2.37 Å) and two longer (2.53 Å) Re–Cl bond lengths. In the fifth Re+4.33+ site, Re+4.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.66–2.75 Å. In the sixth Re+4.33+ site, Re+4.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.69–2.74 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.65–4.24 Å. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re+4.33+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.22 Å. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–3.98 Å. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Re+4.33+ and two Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Te–Cl bond lengths. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and one Cl1- atom. The Te–Cl bond length is 3.75 Å. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Re+4.33+ and two Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Te–Cl bond lengths. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.68–4.08 Å. In the eighth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re+4.33+ atoms. There are ten 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 three Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+4.33+ and five Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to three Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+4.33+ and two Te2- atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re+4.33+ and three Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to three Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re+4.33+ and one Te2- atom. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re+4.33+ atoms.