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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Re3(TeBr)7 by Materials Project

Re3(TeBr)7 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Re3(TeBr)7 sheets oriented in the (0, 0, 1) direction. Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Re7+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.79–4.15 Å. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to one Re7+ and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.56–3.34 Å. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent Re7+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two Te2- atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te2- atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to nine Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(TeBr2)2 by Materials Project

Re(TeBr2)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Re7+ is bonded in a 6-coordinate geometry to four Te+1.50- and two Br1- atoms. There are a spread of Re–Te bond distances ranging from 2.64–2.78 Å. There are one shorter (2.67 Å) and one longer (2.68 Å) Re–Br bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to one Re7+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–2.92 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 10-coordinate geometry to three equivalent Re7+ and seven Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.48–3.84 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Te+1.50- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re7+ and three Te+1.50- atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re7+ and three Te+1.50- atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on ReTe3Br5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Te4Br3 by Materials Project

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.

36 MATERIALS SCIENCE↗