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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Re3Te4Cl5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(TeCl6)2 by Materials Project

Re(TeCl6)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Re(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six Cl1- atoms to form ReCl6 octahedra that share edges with three equivalent TeCl6 octahedra. There are three shorter (2.37 Å) and three longer (2.38 Å) Re–Cl bond lengths. In the second Re4+ site, Re4+ is bonded to six equivalent Cl1- atoms to form ReCl6 octahedra that share corners with six equivalent TeCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Re–Cl bond lengths are 2.38 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share a cornercorner with one ReCl6 octahedra and an edgeedge with one ReCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–Cl bond distances ranging from 2.36–3.00 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Re4+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(Te4Cl3)2 by Materials Project

ReCl6Re(TeCl3)2(Te)14 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hexachlororhenium molecules, fifty-six tellurium molecules, and four Re(TeCl3)2 clusters. In each Re(TeCl3)2 cluster, Re4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Re–Cl bond lengths. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.09 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Te+0.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(TeCl2)2 by Materials Project

Re(TeCl2)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 Cl1- atoms. There are a spread of Re–Te bond distances ranging from 2.63–2.76 Å. There are one shorter (2.51 Å) and one longer (2.52 Å) Re–Cl bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 10-coordinate geometry to three equivalent Re7+ and seven Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.38–3.82 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to one Re7+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.39–4.07 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Te+1.50- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Te+1.50- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and three Te+1.50- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and four Te+1.50- atoms.

36 MATERIALS SCIENCE↗