Materials Data on Re3Te4Br3 by Materials Project

Abstract

Re3Te4Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.72–2.76 Å. The Re–Br bond length is 2.57 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.76 Å. The Re–Br bond length is 2.55 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are two shorter (2.70 Å) and two longer (2.74 Å) Re–Te bond lengths. The Re–Br bond length is 2.54 Å. In the fourth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.75 Å. The Re–Br bond length is 2.58 Å. In the fifth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.74–2.76 Å. The Re–Br bond length is 2.56 Å. In the sixth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. The Re–Br bond length is 2.57 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Re+3.67+ and six Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.72–4.21 Å. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.52 Å) and one longer (3.57 Å) Te–Br bond lengths. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.61 Å) and one longer (3.79 Å) Te–Br bond lengths. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.61 Å) and one longer (3.68 Å) Te–Br bond lengths. In the fifth Te2- site, Te2- is bonded in a 10-coordinate geometry to three Re+3.67+, one Te2-, and six Br1- atoms. The Te–Te bond length is 3.72 Å. There are a spread of Te–Br bond distances ranging from 3.67–3.92 Å. In the sixth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Re+3.67+, one Te2-, and five Br1- atoms. The Te–Te bond length is 3.67 Å. There are a spread of Te–Br bond distances ranging from 3.72–4.09 Å. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Re+3.67+, one Te2-, and one Br1- atom. The Te–Br bond length is 3.88 Å. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+, one Te2-, and two Br1- atoms. There are one shorter (3.60 Å) and one longer (3.68 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and six Te2- atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ and two Te2- atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and six Te2- atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms.