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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TeBr6 by Materials Project

TeBr6 is Copper structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two TeBr6 clusters. Te6+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.57 Å) and four longer (2.58 Å) Te–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeTeBr7 by Materials Project

FeTeBr7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeTeBr7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with three TeBr6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–Br bond distances ranging from 2.31–2.39 Å. In the second Fe3+ site, Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with three TeBr6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are one shorter (2.31 Å) and three longer (2.38 Å) Fe–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share corners with three FeBr4 tetrahedra. There are a spread of Te–Br bond distances ranging from 2.52–3.20 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share corners with three FeBr4 tetrahedra. There are a spread of Te–Br bond distances ranging from 2.52–3.19 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2TeBr12 by Materials Project

Zr2TeBr12 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Zr2TeBr12 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Br1- atoms to form ZrBr6 octahedra that share an edgeedge with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.50–2.84 Å. In the second Zr4+ site, Zr4+ is bonded to six Br1- atoms to form distorted ZrBr6 octahedra that share a cornercorner with one TeBr6 octahedra and a faceface with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Br bond distances ranging from 2.50–2.88 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a cornercorner with one ZrBr6 octahedra and an edgeedge with one ZrBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Te–Br bond distances ranging from 2.52–3.24 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TeBr6 by Materials Project

Rb2TeBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with four equivalent TeBr6 octahedra. All Rb–Br bond lengths are 3.92 Å. Te4+ is bonded to six equivalent Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All Te–Br bond lengths are 2.73 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TeBr6 by Materials Project

Cs2TeBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent TeBr6 octahedra. All Cs–Br bond lengths are 3.98 Å. Te4+ is bonded to six equivalent Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Te–Br bond lengths are 2.75 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TeBr6 by Materials Project

K2TeBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with four equivalent TeBr6 octahedra. All K–Br bond lengths are 3.87 Å. Te4+ is bonded to six equivalent Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent KBr12 cuboctahedra. All Te–Br bond lengths are 2.73 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeWBr9 by Materials Project

WTeBr9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two WTeBr9 clusters. W5+ is bonded to six Br1- atoms to form WBr6 octahedra that share a faceface with one TeBr6 octahedra. There are a spread of W–Br bond distances ranging from 2.44–2.61 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a faceface with one WBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.03 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one W5+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one W5+ and one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one W5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTeBr9 by Materials Project

TaTeBr9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two TaTeBr9 clusters. Ta5+ is bonded to six Br1- atoms to form TaBr6 octahedra that share a faceface with one TeBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.45–2.65 Å. Te4+ is bonded to six Br1- atoms to form distorted TeBr6 octahedra that share a faceface with one TaBr6 octahedra. There are three shorter (2.55 Å) and three longer (3.03 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ta5+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ta5+ and one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TeBr6 by Materials Project

Rb2TeBr6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with four equivalent TeBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.78–4.11 Å. Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All Te–Br bond lengths are 2.74 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Te4+ atom. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing BrRb4Te square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(Br3N)2 by Materials Project

N2TeBr6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four TeBr6 clusters. In each TeBr6 cluster, Te4+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Te–Br bond lengths are 2.59 Å. Br1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗