Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Te”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho10Te7S10 by Materials Project

Ho10Te7S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to four Te+1.43- and four S2- atoms. There are a spread of Ho–Te bond distances ranging from 3.23–3.33 Å. There are a spread of Ho–S bond distances ranging from 2.70–2.81 Å. In the second Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with four SHo4Te2 trigonal pyramids, edges with two HoTe2S4 octahedra, edges with two HoTe3S4 pentagonal bipyramids, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of Ho–Te bond distances ranging from 3.09–3.29 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.76 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to four Te+1.43- and four S2- atoms. There are a spread of Ho–Te bond distances ranging from 3.26–3.35 Å. There are a spread of Ho–S bond distances ranging from 2.70–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with two HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.11 Å) and one longer (3.15 Å) Ho–Te bond lengths. There are a spread of Ho–S bond distances ranging from 2.68–2.72 Å. In the fifth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with four SHo4Te2 trigonal pyramids, edges with three HoTe2S4 octahedra, an edgeedge with one HoTe3S4 pentagonal bipyramid, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Ho–Te bond distances ranging from 3.10–3.29 Å. There are one shorter (2.68 Å) and three longer (2.75 Å) Ho–S bond lengths. In the sixth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with three HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. Both Ho–Te bond lengths are 3.13 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.70 Å. In the seventh Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with three HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.10 Å) and one longer (3.13 Å) Ho–Te bond lengths. There are three shorter (2.69 Å) and one longer (2.71 Å) Ho–S bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with seven SHo4Te2 trigonal pyramids, edges with three HoTe2S4 octahedra, an edgeedge with one HoTe3S4 pentagonal bipyramid, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–25°. There are a spread of Ho–Te bond distances ranging from 3.10–3.30 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.75 Å. In the ninth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with two HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.11 Å) and one longer (3.16 Å) Ho–Te bond lengths. There are a spread of Ho–S bond distances ranging from 2.68–2.71 Å. In the tenth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with seven SHo4Te2 trigonal pyramids, edges with two HoTe2S4 octahedra, edges with two HoTe3S4 pentagonal bipyramids, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Ho–Te bond distances ranging from 3.11–3.30 Å. There are a spread of Ho–S bond distances ranging from 2.67–2.75 Å. There are seven inequivalent Te+1.43- sites. In the first Te+1.43- site, Te+1.43- is bonded in a 10-coordinate geometry to four Ho3+, two Te+1.43-, and four S2- atoms. There are one shorter (2.84 Å) and one longer (3.65 Å) Te–Te bond lengths. There are a spread of Te–S bond distances ranging from 3.74–3.82 Å. In the second Te+1.43- site, Te+1.43- is bonded in a 4-coordinate geometry to four Ho3+, one Te+1.43-, and four S2- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–S bond distances ranging from 3.75–3.84 Å. In the third Te+1.43- site, Te+1.43- is bonded in a 4-coordinate geometry to four Ho3+ and one Te+1.43- atom. In the fourth Te+1.43- site, Te+1.43- is bonded in a square co-planar geometry to four Ho3+ and one Te+1.43- atom. The Te–Te bond length is 3.89 Å. In the fifth Te+1.43- site, Te+1.43- is bonded in a rectangular see-saw-like geometry to four Ho3+ and one Te+1.43- atom. In the sixth Te+1.43- site, Te+1.43- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the seventh Te+1.43- site, Te+1.43- is bonded in a 10-coordinate geometry to four Ho3+, two Te+1.43-, and four S2- atoms. There are a spread of Te–S bond distances ranging from 3.73–3.86 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with three SHo4Te trigonal pyramids, and edges with seven SHo4Te2 trigonal pyramids. In the second S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with four SHo4Te trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids. In the third S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with five SHo4Te2 trigonal pyramids. In the fourth S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with five SHo4Te2 trigonal pyramids, and edges with five SHo4Te2 trigonal pyramids. In the fifth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with three SHo4Te2 trigonal pyramids and edges with four SHo4Te trigonal pyramids. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ and one Te+1.43- atom. In the eighth S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with four SHo4Te trigonal pyramids. In the ninth S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids. In the tenth S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with three SHo4Te2 trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSb2(TeCl2)2 by Materials Project

AlSb2(TeCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one SbTe4Cl square pyramid. There are one shorter (2.15 Å) and three longer (2.16 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two SbTe4Cl square pyramids. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fourth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one SbTe4Cl square pyramid. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are eight inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two Te+1.50- atoms. There are one shorter (2.86 Å) and one longer (2.88 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.87–3.28 Å. The Sb–Cl bond length is 3.28 Å. In the third Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two equivalent Te+1.50- atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) Sb–Te bond lengths. In the fourth Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two equivalent Te+1.50- atoms. Both Sb–Te bond lengths are 2.89 Å. In the fifth Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two Te+1.50- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Sb–Te bond lengths. In the sixth Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with three SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.86–3.29 Å. The Sb–Cl bond length is 3.22 Å. In the seventh Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with three SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.85–3.23 Å. The Sb–Cl bond length is 3.27 Å. In the eighth Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.86–3.35 Å. The Sb–Cl bond length is 3.27 Å. There are eight inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.88–4.13 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.75–4.22 Å. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Sb2+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.68–4.29 Å. In the fourth Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.70–4.28 Å. In the fifth Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to three Sb2+ and two Cl1- atoms. There are one shorter (3.58 Å) and one longer (4.20 Å) Te–Cl bond lengths. In the sixth Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.88–4.22 Å. In the seventh Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to three Sb2+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.51–4.03 Å. In the eighth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.89–4.30 Å. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and three Te+1.50- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te8Ir3 by Materials Project

Ir3Te8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.73 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are four shorter (2.70 Å) and two longer (2.74 Å) Ir–Te bond lengths. In the third Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.68–2.72 Å. In the fourth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.68–2.73 Å. In the fifth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.71 Å. In the sixth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.71 Å. There are twelve inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 1-coordinate geometry to one Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.88 Å. In the third Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.92 Å. In the fourth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.94 Å. In the fifth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. In the sixth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. In the seventh Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the eighth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. In the ninth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.91 Å. In the tenth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the eleventh Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the twelfth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTe4Br5 by Materials Project

UTe4Br5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven Br1- atoms to form edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.70–2.99 Å. In the second U6+ site, U6+ is bonded to seven Br1- atoms to form edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.71–2.98 Å. There are eight inequivalent Te+0.25- sites. In the first Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are two shorter (2.82 Å) and one longer (2.94 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.62–4.37 Å. In the second Te+0.25- site, Te+0.25- is bonded in a 5-coordinate geometry to three Te+0.25- and three Br1- atoms. There are one shorter (2.73 Å) and one longer (3.91 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.65–3.76 Å. In the third Te+0.25- site, Te+0.25- is bonded in a 1-coordinate geometry to three Te+0.25- and six Br1- atoms. There are one shorter (2.79 Å) and one longer (3.73 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.59–4.51 Å. In the fourth Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.46–4.24 Å. In the fifth Te+0.25- site, Te+0.25- is bonded in a 4-coordinate geometry to three Te+0.25- and two Br1- atoms. There are one shorter (2.70 Å) and one longer (3.89 Å) Te–Te bond lengths. There are one shorter (3.50 Å) and one longer (3.81 Å) Te–Br bond lengths. In the sixth Te+0.25- site, Te+0.25- is bonded in a 1-coordinate geometry to three Te+0.25- and one Br1- atom. The Te–Br bond length is 3.40 Å. In the seventh Te+0.25- site, Te+0.25- is bonded in a 2-coordinate geometry to three Te+0.25- and five Br1- atoms. The Te–Te bond length is 2.64 Å. There are a spread of Te–Br bond distances ranging from 3.64–4.43 Å. In the eighth Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.53–4.34 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two U6+ and three Te+0.25- atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two U6+ and two equivalent Te+0.25- atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two U6+ and two Te+0.25- atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two U6+ and two Te+0.25- atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to one U6+ and four Te+0.25- atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one U6+ and three Te+0.25- atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and three Te+0.25- atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to one U6+ and two Te+0.25- atoms. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and four Te+0.25- atoms. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and four Te+0.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Hg5Te13 by Materials Project

Rb4Hg5Te13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten Te+1.08- atoms. There are a spread of Rb–Te bond distances ranging from 3.77–4.44 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Te+1.08- atoms. There are a spread of Rb–Te bond distances ranging from 3.71–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Te+1.08- atoms. There are a spread of Rb–Te bond distances ranging from 3.86–4.12 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te+1.08- atoms to form distorted corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.82–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to four Te+1.08- atoms to form HgTe4 tetrahedra that share a cornercorner with one TeRbTe5 octahedra, a cornercorner with one TeRb2Hg2Te square pyramid, and corners with four HgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 90°. There are a spread of Hg–Te bond distances ranging from 2.85–3.03 Å. In the third Hg2+ site, Hg2+ is bonded to four Te+1.08- atoms to form HgTe4 tetrahedra that share corners with four HgTe4 tetrahedra, a cornercorner with one TeRbHg2Te2 trigonal bipyramid, and an edgeedge with one TeRbTe5 octahedra. There are a spread of Hg–Te bond distances ranging from 2.84–2.97 Å. There are ten inequivalent Te+1.08- sites. In the first Te+1.08- site, Te+1.08- is bonded to one Rb1+, two equivalent Hg2+, and two equivalent Te+1.08- atoms to form distorted TeRbHg2Te2 trigonal bipyramids that share corners with two equivalent TeRbTe5 octahedra, corners with two equivalent HgTe4 tetrahedra, and corners with two equivalent TeRbHg2Te2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. Both Te–Te bond lengths are 2.96 Å. In the second Te+1.08- site, Te+1.08- is bonded in a 5-coordinate geometry to two Rb1+ and three Hg2+ atoms. In the third Te+1.08- site, Te+1.08- is bonded in a 6-coordinate geometry to three Rb1+, one Hg2+, and two Te+1.08- atoms. The Te–Te bond length is 3.25 Å. In the fourth Te+1.08- site, Te+1.08- is bonded in a 7-coordinate geometry to four equivalent Rb1+, two equivalent Hg2+, and one Te+1.08- atom. The Te–Te bond length is 3.17 Å. In the fifth Te+1.08- site, Te+1.08- is bonded to one Rb1+ and five Te+1.08- atoms to form distorted TeRbTe5 octahedra that share corners with two equivalent HgTe4 tetrahedra, corners with two equivalent TeRbHg2Te2 trigonal bipyramids, and edges with two equivalent HgTe4 tetrahedra. There are one shorter (2.96 Å) and two longer (3.42 Å) Te–Te bond lengths. In the sixth Te+1.08- site, Te+1.08- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Te+1.08- atoms. Both Te–Te bond lengths are 2.85 Å. In the seventh Te+1.08- site, Te+1.08- is bonded to two equivalent Rb1+, two equivalent Hg2+, and one Te+1.08- atom to form distorted TeRb2Hg2Te square pyramids that share corners with two equivalent HgTe4 tetrahedra. The Te–Te bond length is 2.79 Å. In the eighth Te+1.08- site, Te+1.08- is bonded in a 4-coordinate geometry to three Rb1+, one Hg2+, and two Te+1.08- atoms. In the ninth Te+1.08- site, Te+1.08- is bonded in a 5-coordinate geometry to four equivalent Rb1+, two equivalent Hg2+, and one Te+1.08- atom. In the tenth Te+1.08- site, Te+1.08- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Hg2+, and two Te+1.08- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Cu8Te11 by Materials Project

K4Cu8Te11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to eight Te+1.45- atoms. There are a spread of K–Te bond distances ranging from 3.66–4.06 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten Te+1.45- atoms. There are a spread of K–Te bond distances ranging from 3.39–4.02 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.45- atoms. There are a spread of K–Te bond distances ranging from 3.61–3.95 Å. In the fourth K1+ site, K1+ is bonded to twelve Te+1.45- atoms to form KTe12 cuboctahedra that share corners with fourteen CuTe4 tetrahedra, edges with three equivalent KTe12 cuboctahedra, and faces with eight CuTe4 tetrahedra. There are a spread of K–Te bond distances ranging from 3.70–3.96 Å. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe12 cuboctahedra, corners with six CuTe4 tetrahedra, edges with two CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.60–2.67 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe12 cuboctahedra, corners with six CuTe4 tetrahedra, edges with two CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.61–2.68 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe12 cuboctahedra, corners with six CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.70 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share a cornercorner with one KTe12 cuboctahedra, corners with four CuTe4 tetrahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.71 Å. There are nine inequivalent Te+1.45- sites. In the first Te+1.45- site, Te+1.45- is bonded in a 8-coordinate geometry to three K1+, four Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.93 Å. In the second Te+1.45- site, Te+1.45- is bonded in a 8-coordinate geometry to three K1+, four Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.93 Å. In the third Te+1.45- site, Te+1.45- is bonded in a 3-coordinate geometry to five K1+ and two equivalent Cu+1.50+ atoms. In the fourth Te+1.45- site, Te+1.45- is bonded in a 7-coordinate geometry to two equivalent K1+, four Cu+1.50+, and one Te+1.45- atom. In the fifth Te+1.45- site, Te+1.45- is bonded in a 2-coordinate geometry to three K1+, two Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.86 Å. In the sixth Te+1.45- site, Te+1.45- is bonded to three equivalent K1+ and four Cu+1.50+ atoms to form a mixture of distorted edge and corner-sharing TeK3Cu4 pentagonal bipyramids. In the seventh Te+1.45- site, Te+1.45- is bonded in a 7-coordinate geometry to four K1+, two equivalent Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.91 Å. In the eighth Te+1.45- site, Te+1.45- is bonded in a 2-coordinate geometry to four K1+, two Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.88 Å. In the ninth Te+1.45- site, Te+1.45- is bonded in a 9-coordinate geometry to four K1+ and four equivalent Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe5H36C12N3(OF5)5 by Materials Project

(N(CH3)4)3HgTe5(OF5)5 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve tetramethylammonium molecules and four HgTe5(OF5)5 clusters. In each HgTe5(OF5)5 cluster, Hg is bonded to five O atoms to form HgO5 trigonal bipyramids that share corners with five TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Hg–O bond distances ranging from 2.26–2.38 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There is one shorter (1.90 Å) and four longer (1.91 Å) Te–F bond length. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There are a spread of Te–F bond distances ranging from 1.89–1.92 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.82 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. In the fourth Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There are a spread of Te–F bond distances ranging from 1.89–1.91 Å. In the fifth Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.82 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Hg and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are twenty-five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Te atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Te atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Te atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Te atom. In the twentieth F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Te8I7O by Materials Project

Nb3Te8OI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded in a distorted single-bond geometry to four Te+0.50-, one O2-, and two I1- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.98 Å. The Nb–O bond length is 1.98 Å. There are one shorter (2.77 Å) and one longer (2.87 Å) Nb–I bond lengths. In the second Nb+4.33+ site, Nb+4.33+ is bonded in a 1-coordinate geometry to four Te+0.50-, one O2-, and two I1- atoms. There are one shorter (2.89 Å) and three longer (2.90 Å) Nb–Te bond lengths. The Nb–O bond length is 2.17 Å. There are one shorter (2.78 Å) and one longer (2.85 Å) Nb–I bond lengths. In the third Nb+4.33+ site, Nb+4.33+ is bonded in a distorted single-bond geometry to four Te+0.50-, one O2-, and two I1- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.99 Å. The Nb–O bond length is 1.97 Å. There are one shorter (2.77 Å) and one longer (2.89 Å) Nb–I bond lengths. There are eight inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and five I1- atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Te–Te bond lengths. The Te–O bond length is 3.45 Å. There are a spread of Te–I bond distances ranging from 3.63–4.28 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, three Te+0.50-, one O2-, and four I1- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.66 Å. The Te–O bond length is 3.45 Å. There are a spread of Te–I bond distances ranging from 3.31–4.50 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and four I1- atoms. The Te–O bond length is 3.46 Å. There are a spread of Te–I bond distances ranging from 3.41–4.21 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 6-coordinate geometry to two Nb+4.33+ atoms. In the fifth Te+0.50- site, Te+0.50- is bonded in a 12-coordinate geometry to two Nb+4.33+, one Te+0.50-, and one I1- atom. The Te–I bond length is 3.61 Å. In the sixth Te+0.50- site, Te+0.50- is bonded in a 9-coordinate geometry to two Nb+4.33+ atoms. In the seventh Te+0.50- site, Te+0.50- is bonded in a 7-coordinate geometry to two Nb+4.33+ and one I1- atom. The Te–I bond length is 3.65 Å. In the eighth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and five I1- atoms. The Te–O bond length is 3.43 Å. There are a spread of Te–I bond distances ranging from 3.50–4.56 Å. O2- is bonded in a T-shaped geometry to three Nb+4.33+ and four Te+0.50- atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and one Te+0.50- atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Te+0.50- atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and four Te+0.50- atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and four Te+0.50- atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and two Te+0.50- atoms. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and one Te+0.50- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and two Te+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eight inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the fifth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Te–O bond distances ranging from 1.90–2.59 Å. In the sixth Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.98–2.43 Å. In the seventh Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.97–2.42 Å. In the eighth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Te8O23 by Materials Project

K4Te8O23 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.03–3.34 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.99–3.38 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.35 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.45 Å. There are eight inequivalent Te+5.25+ sites. In the first Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Te–O bond distances ranging from 1.85–2.24 Å. In the second Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the third Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Te–O bond distances ranging from 1.89–2.00 Å. In the fourth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four TeO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the fifth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Te–O bond distances ranging from 1.99–2.61 Å. In the sixth Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Te–O bond distances ranging from 1.94–2.21 Å. In the seventh Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the eighth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Te+5.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Te+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Te+5.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two Te+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Te8O23 by Materials Project

Rb4Te8O23 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.41 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.42 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.36 Å. There are eight inequivalent Te+5.25+ sites. In the first Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Te–O bond distances ranging from 1.85–2.25 Å. In the second Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Te–O bond distances ranging from 1.94–2.22 Å. In the third Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Te–O bond distances ranging from 1.99–2.62 Å. In the fourth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four TeO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.95–2.01 Å. In the fifth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Te–O bond distances ranging from 1.89–2.01 Å. In the sixth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the seventh Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. In the eighth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Te+5.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Te+5.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7As5I by Materials Project

As5Te7I crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded in a rectangular see-saw-like geometry to three Te+1.14- and one I1- atom. There are a spread of As–Te bond distances ranging from 2.73–3.03 Å. The As–I bond length is 3.22 Å. In the second As+1.80+ site, As+1.80+ is bonded in a 4-coordinate geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.70–3.44 Å. In the third As+1.80+ site, As+1.80+ is bonded in a see-saw-like geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.69–3.21 Å. In the fourth As+1.80+ site, As+1.80+ is bonded in a distorted T-shaped geometry to two Te+1.14- and one I1- atom. There are one shorter (2.67 Å) and one longer (2.98 Å) As–Te bond lengths. The As–I bond length is 3.43 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a rectangular see-saw-like geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.81–3.06 Å. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to two As+1.80+, two Te+1.14-, and one I1- atom. There are one shorter (2.88 Å) and one longer (3.47 Å) Te–Te bond lengths. The Te–I bond length is 3.89 Å. In the second Te+1.14- site, Te+1.14- is bonded in a 7-coordinate geometry to three As+1.80+, three Te+1.14-, and one I1- atom. There are a spread of Te–Te bond distances ranging from 2.94–3.83 Å. The Te–I bond length is 4.09 Å. In the third Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to two As+1.80+ and two Te+1.14- atoms. There are one shorter (2.97 Å) and one longer (3.17 Å) Te–Te bond lengths. In the fourth Te+1.14- site, Te+1.14- is bonded in a distorted square pyramidal geometry to three As+1.80+, one Te+1.14-, and one I1- atom. The Te–I bond length is 3.48 Å. In the fifth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to three As+1.80+, two Te+1.14-, and one I1- atom. The Te–Te bond length is 3.23 Å. The Te–I bond length is 3.64 Å. In the sixth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to three As+1.80+ and three Te+1.14- atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to one As+1.80+, three Te+1.14-, and one I1- atom. The Te–I bond length is 3.45 Å. I1- is bonded in a 6-coordinate geometry to two As+1.80+ and five Te+1.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc8Te3 by Materials Project

Sc8Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are sixteen inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Te atoms. Both Sc–Te bond lengths are 3.00 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.98 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the fourth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.91 Å) and one longer (2.96 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are a spread of Sc–Te bond distances ranging from 2.95–3.13 Å. In the seventh Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the eighth Sc site, Sc is bonded in a distorted single-bond geometry to one Te atom. The Sc–Te bond length is 3.00 Å. In the ninth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Sc–Te bond lengths. In the tenth Sc site, Sc is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Sc–Te bond lengths. In the eleventh Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Sc–Te bond lengths. In the thirteenth Sc site, Sc is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.01 Å) and one longer (3.07 Å) Sc–Te bond lengths. In the fourteenth Sc site, Sc is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.97–3.15 Å. In the fifteenth Sc site, Sc is bonded in a 1-coordinate geometry to one Te atom. The Sc–Te bond length is 3.12 Å. In the sixteenth Sc site, Sc is bonded in a distorted linear geometry to two Te atoms. There are one shorter (2.95 Å) and one longer (2.98 Å) Sc–Te bond lengths. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the fourth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms. In the sixth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu11Te4 by Materials Project

Lu11Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seventeen inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are three shorter (3.08 Å) and one longer (3.15 Å) Lu–Te bond lengths. In the second Lu site, Lu is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (3.17 Å) and one longer (3.39 Å) Lu–Te bond lengths. In the third Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.08 Å) and two longer (3.11 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a distorted single-bond geometry to two equivalent Lu and one Te atom. Both Lu–Lu bond lengths are 3.24 Å. The Lu–Te bond length is 3.15 Å. In the fifth Lu site, Lu is bonded in a distorted single-bond geometry to one Te atom. The Lu–Te bond length is 3.21 Å. In the sixth Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (3.06 Å) and two longer (3.12 Å) Lu–Te bond lengths. In the seventh Lu site, Lu is bonded in a distorted L-shaped geometry to two Te atoms. Both Lu–Te bond lengths are 3.14 Å. In the eighth Lu site, Lu is bonded to four Te atoms to form distorted corner-sharing LuTe4 trigonal pyramids. There are a spread of Lu–Te bond distances ranging from 3.10–3.16 Å. In the ninth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Lu–Te bond lengths. In the tenth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Lu–Te bond distances ranging from 3.09–3.45 Å. In the eleventh Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.10 Å) and one longer (3.11 Å) Lu–Te bond lengths. In the twelfth Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.12 Å) and one longer (3.22 Å) Lu–Te bond lengths. In the thirteenth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.10 Å) and two longer (3.13 Å) Lu–Te bond lengths. In the fourteenth Lu site, Lu is bonded in a body-centered cubic geometry to eight Lu atoms. All Lu–Lu bond lengths are 3.24 Å. In the fifteenth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Lu–Te bond lengths. In the sixteenth Lu site, Lu is bonded in a distorted L-shaped geometry to two equivalent Lu and two equivalent Te atoms. Both Lu–Te bond lengths are 3.04 Å. In the seventeenth Lu site, Lu is bonded in a 2-coordinate geometry to two equivalent Te atoms. Both Lu–Te bond lengths are 3.13 Å. There are six inequivalent Te sites. In the first Te site, Te is bonded to seven Lu atoms to form a mixture of distorted edge, face, and corner-sharing TeLu7 pentagonal bipyramids. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the third Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the fourth Te site, Te is bonded in a 9-coordinate geometry to nine Lu atoms. In the fifth Te site, Te is bonded to seven Lu atoms to form a mixture of distorted edge, face, and corner-sharing TeLu7 pentagonal bipyramids. In the sixth Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Si2Te5 by Materials Project

Na4Si2Te5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with two NaTe6 octahedra, corners with three SiSiTe3 tetrahedra, edges with nine NaTe6 octahedra, and edges with two SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–Te bond distances ranging from 3.11–3.61 Å. In the second Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with five NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and edges with three SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–Te bond distances ranging from 3.24–3.38 Å. In the third Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form distorted NaTe6 octahedra that share corners with five NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with six NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Na–Te bond distances ranging from 3.21–3.84 Å. In the fourth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with five NaTe6 octahedra, corners with seven SiSiTe3 tetrahedra, and edges with nine NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–Te bond distances ranging from 3.19–3.63 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Te+0.80- atoms. There are a spread of Na–Te bond distances ranging from 3.19–3.33 Å. In the sixth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with two NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–Te bond distances ranging from 3.23–3.55 Å. In the seventh Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with four NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with nine NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Na–Te bond distances ranging from 3.20–3.62 Å. In the eighth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with three NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Na–Te bond distances ranging from 3.16–3.55 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with three TeNa5Si octahedra, corners with seven NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–85°. The Si–Si bond length is 2.36 Å. There are a spread of Si–Te bond distances ranging from 2.49–2.61 Å. In the second Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with two TeNa5Si octahedra, corners with nine NaTe6 octahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–79°. The Si–Si bond length is 2.37 Å. There are two shorter (2.52 Å) and one longer (2.53 Å) Si–Te bond lengths. In the third Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with three TeNa5Si octahedra, corners with eight NaTe6 octahedra, corners with two SiSiTe3 tetrahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–81°. There are one shorter (2.50 Å) and two longer (2.59 Å) Si–Te bond lengths. In the fourth Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with two TeNa5Si octahedra, corners with seven NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–82°. There are a spread of Si–Te bond distances ranging from 2.50–2.62 Å. There are ten inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–93°. In the second Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with five TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with ten TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the third Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 7–89°. In the fourth Te+0.80- site, Te+0.80- is bonded to four Na1+ and two Si atoms to form distorted TeNa4Si2 octahedra that share corners with seven TeNa5Si octahedra, corners with two SiSiTe3 tetrahedra, and edges with eight TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–95°. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to three Na1+ and two Si atoms. In the sixth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with five TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–82°. In the seventh Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 6–95°. In the eighth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–90°. In the ninth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–88°. In the tenth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form distorted TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with eight TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Te17I4 by Materials Project

Nb4Te17I4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Nb–Te bond distances ranging from 2.84–2.99 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Nb–Te bond distances ranging from 2.77–3.01 Å. There are nine inequivalent Te+0.94- sites. In the first Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two equivalent I1- atoms. The Te–Te bond length is 2.78 Å. There are one shorter (3.45 Å) and one longer (4.02 Å) Te–I bond lengths. In the second Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. There are one shorter (3.76 Å) and one longer (4.27 Å) Te–I bond lengths. In the third Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and three I1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–I bond distances ranging from 3.94–4.22 Å. In the fourth Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two I1- atoms. There are one shorter (3.69 Å) and one longer (4.45 Å) Te–I bond lengths. In the fifth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.14–4.67 Å. In the sixth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. There are one shorter (3.56 Å) and one longer (4.22 Å) Te–I bond lengths. In the seventh Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to one Nb5+, two Te+0.94-, and two equivalent I1- atoms. The Te–Te bond length is 2.83 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Te–I bond lengths. In the eighth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. Both Te–I bond lengths are 4.58 Å. In the ninth Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two I1- atoms. There are one shorter (3.48 Å) and one longer (3.85 Å) Te–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 10-coordinate geometry to ten Te+0.94- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to nine Te+0.94- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y8Te3 by Materials Project

Y8Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are sixteen inequivalent Y sites. In the first Y site, Y is bonded in a distorted linear geometry to two Te atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.24 Å) and one longer (3.28 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.15 Å) and one longer (3.18 Å) Y–Te bond lengths. In the fourth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.13 Å) and two longer (3.14 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.15 Å) and two longer (3.18 Å) Y–Te bond lengths. In the sixth Y site, Y is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.12 Å) and one longer (3.23 Å) Y–Te bond lengths. In the seventh Y site, Y is bonded in a distorted L-shaped geometry to two equivalent Te atoms. Both Y–Te bond lengths are 3.17 Å. In the eighth Y site, Y is bonded in a distorted L-shaped geometry to two Te atoms. Both Y–Te bond lengths are 3.27 Å. In the ninth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. All Y–Te bond lengths are 3.14 Å. In the tenth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.13 Å) and two longer (3.18 Å) Y–Te bond lengths. In the eleventh Y site, Y is bonded in a distorted single-bond geometry to one Te atom. The Y–Te bond length is 3.25 Å. In the twelfth Y site, Y is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are two shorter (3.15 Å) and two longer (3.16 Å) Y–Te bond lengths. In the thirteenth Y site, Y is bonded in a distorted single-bond geometry to one Te atom. The Y–Te bond length is 3.22 Å. In the fourteenth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.15 Å) and two longer (3.17 Å) Y–Te bond lengths. In the fifteenth Y site, Y is bonded to four Te atoms to form distorted corner-sharing YTe4 trigonal pyramids. There are a spread of Y–Te bond distances ranging from 3.16–3.26 Å. In the sixteenth Y site, Y is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Te bond lengths. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to eight Y atoms. In the third Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the fourth Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids. In the fifth Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the sixth Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Te9Pd32 by Materials Project

Pd32Ga3Te9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Pd, one Ga, and two equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.35 Å. The Pd–Ga bond length is 2.63 Å. There are one shorter (2.71 Å) and one longer (2.76 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three Te atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.72–2.80 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.21 Å. There are a spread of Pd–Te bond distances ranging from 2.73–3.33 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.21 Å. There are a spread of Pd–Te bond distances ranging from 2.69–3.30 Å. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd, one Ga, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.15 Å. The Pd–Ga bond length is 2.62 Å. All Pd–Te bond lengths are 2.80 Å. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent Pd, one Ga, and three equivalent Te atoms. The Pd–Ga bond length is 2.62 Å. All Pd–Te bond lengths are 2.82 Å. In the seventh Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd, one Ga, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.07 Å. The Pd–Ga bond length is 2.66 Å. All Pd–Te bond lengths are 2.80 Å. In the eighth Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent Pd, one Ga, and three equivalent Te atoms. The Pd–Ga bond length is 2.66 Å. All Pd–Te bond lengths are 2.79 Å. In the ninth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. There are one shorter (2.76 Å) and three longer (2.89 Å) Pd–Pd bond lengths. There are one shorter (2.59 Å) and three longer (2.85 Å) Pd–Te bond lengths. In the tenth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, one Ga, and three equivalent Te atoms. There are three shorter (2.83 Å) and one longer (2.85 Å) Pd–Pd bond lengths. The Pd–Ga bond length is 2.54 Å. All Pd–Te bond lengths are 2.84 Å. In the eleventh Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. All Pd–Pd bond lengths are 2.90 Å. There are one shorter (2.64 Å) and three longer (2.80 Å) Pd–Te bond lengths. In the twelfth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. All Pd–Pd bond lengths are 2.89 Å. There are one shorter (2.64 Å) and three longer (2.82 Å) Pd–Te bond lengths. In the thirteenth Pd site, Pd is bonded in a 1-coordinate geometry to five Pd, one Ga, and three Te atoms. The Pd–Ga bond length is 2.54 Å. There are a spread of Pd–Te bond distances ranging from 2.73–2.91 Å. In the fourteenth Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd, two Ga, and two Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–3.15 Å. There are one shorter (2.56 Å) and one longer (2.68 Å) Pd–Ga bond lengths. There are one shorter (2.85 Å) and one longer (2.88 Å) Pd–Te bond lengths. In the fifteenth Pd site, Pd is bonded in a 1-coordinate geometry to two Pd, one Ga, and three Te atoms. The Pd–Ga bond length is 2.56 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.94 Å. In the sixteenth Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd, two Ga, and two Te atoms. There are one shorter (2.58 Å) and one longer (2.79 Å) Pd–Ga bond lengths. There are one shorter (2.69 Å) and one longer (2.88 Å) Pd–Te bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight Pd atoms. In the third Ga site, Ga is bonded in a body-centered cubic geometry to eight Pd atoms. There are five inequivalent Te sites. In the first Te site, Te is bonded in a distorted q6 geometry to ten Pd atoms. In the second Te site, Te is bonded in a distorted q6 geometry to ten Pd atoms. In the third Te site, Te is bonded in a 10-coordinate geometry to eleven Pd atoms. In the fourth Te site, Te is bonded in a 12-coordinate geometry to eleven Pd atoms. In the fifth Te site, Te is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗