Materials Data on ReTe3Br5 by Materials Project

Abstract

ReTe3Br5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one ReTe3Br5 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a 7-coordinate geometry to five Te and two Br1- atoms. There are a spread of Re–Te bond distances ranging from 2.63–2.77 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Br bond lengths. In the second Re5+ site, Re5+ is bonded in a 7-coordinate geometry to five Te and two Br1- atoms. There are a spread of Re–Te bond distances ranging from 2.65–2.75 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Re–Br bond lengths. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to one Re5+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.57–2.94 Å. In the second Te site, Te is bonded in a 6-coordinate geometry to two Re5+, one Te, and three Br1- atoms. The Te–Te bond length is 2.74 Å. There are a spread of Te–Br bond distances ranging from 3.49–3.86 Å. In the third Te site, Te is bonded in a 1-coordinate geometry to two Re5+ and one Br1- atom. The Te–Br bond length is 2.68 Å. In the fourth Te site, Te is bonded in a 5-coordinate geometry to one Re5+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.58–2.94 Å. In the fifth Te site, Te is bonded in a 7-coordinate geometry to two Re5+, one Te, and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.39–3.83 Å. In the sixth Te site, Te is bonded in a 1-coordinate geometry to two Re5+ and one Br1- atom. The Te–Br bond length is 2.72 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re5+ and two Te atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re5+ and one Te atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to two Te atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to two Te atoms. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re5+ and two Te atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Te atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te atoms. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re5+ and one Te atom. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te atoms.