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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(Al3Te5)2 by Materials Project

Ca(Al3Te5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ca–Te bond distances ranging from 3.11–3.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ca–Te bond distances ranging from 2.99–3.72 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.58–2.71 Å. In the second Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.78 Å. In the third Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.58–2.76 Å. In the fourth Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of distorted edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.53–2.76 Å. In the fifth Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.61–2.67 Å. In the sixth Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 trigonal pyramids. There are a spread of Al–Te bond distances ranging from 2.62–2.77 Å. In the seventh Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.65–2.74 Å. In the eighth Al3+ site, Al3+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.67–3.07 Å. In the ninth Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.63–2.76 Å. In the tenth Al3+ site, Al3+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.60 Å) and one longer (2.73 Å) Al–Te bond lengths. In the eleventh Al3+ site, Al3+ is bonded to four Te2- atoms to form distorted corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.71 Å. In the twelfth Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.60–2.75 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Te2- atom. The Te–Te bond length is 2.78 Å. In the second Te2- site, Te2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to one Ca2+ and two Al3+ atoms. In the fifth Te2- site, Te2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Te2- atoms. The Te–Te bond length is 2.90 Å. In the seventh Te2- site, Te2- is bonded in an L-shaped geometry to two Al3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted water-like geometry to one Ca2+, one Al3+, and one Te2- atom. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and one Al3+ atom. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Ca2+ and three Al3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the twentieth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3TiTe20 by Materials Project

(HfTe5)3TiTe5 crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of six HfTe5 ribbons oriented in the (1, 0, 0) direction and two TiTe5 ribbons oriented in the (1, 0, 0) direction. In each HfTe5 ribbon, Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Hf–Te bond distances ranging from 2.95–3.00 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Hf4+ atom. In each TiTe5 ribbon, Ti4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are six shorter (2.89 Å) and two longer (2.94 Å) Ti–Te bond lengths. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(ThTe3)2 by Materials Project

K(ThTe3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Te+1.50- atoms. There are four shorter (3.63 Å) and four longer (3.74 Å) K–Te bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.21–3.28 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.28 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted corner and edge-sharing TeTh4 trigonal pyramids. In the second Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted corner and edge-sharing TeTh4 trigonal pyramids. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Te–Te bond lengths. In the fourth Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Te4Br3 by Materials Project

Re3Te4Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.72–2.76 Å. The Re–Br bond length is 2.57 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.76 Å. The Re–Br bond length is 2.55 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are two shorter (2.70 Å) and two longer (2.74 Å) Re–Te bond lengths. The Re–Br bond length is 2.54 Å. In the fourth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.75 Å. The Re–Br bond length is 2.58 Å. In the fifth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.74–2.76 Å. The Re–Br bond length is 2.56 Å. In the sixth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. The Re–Br bond length is 2.57 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Re+3.67+ and six Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.72–4.21 Å. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.52 Å) and one longer (3.57 Å) Te–Br bond lengths. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.61 Å) and one longer (3.79 Å) Te–Br bond lengths. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.61 Å) and one longer (3.68 Å) Te–Br bond lengths. In the fifth Te2- site, Te2- is bonded in a 10-coordinate geometry to three Re+3.67+, one Te2-, and six Br1- atoms. The Te–Te bond length is 3.72 Å. There are a spread of Te–Br bond distances ranging from 3.67–3.92 Å. In the sixth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Re+3.67+, one Te2-, and five Br1- atoms. The Te–Te bond length is 3.67 Å. There are a spread of Te–Br bond distances ranging from 3.72–4.09 Å. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Re+3.67+, one Te2-, and one Br1- atom. The Te–Br bond length is 3.88 Å. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+, one Te2-, and two Br1- atoms. There are one shorter (3.60 Å) and one longer (3.68 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and six Te2- atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ and two Te2- atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and six Te2- atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al7Te10 by Materials Project

Al7Te10 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Al sites. In the first Al site, Al is bonded to four Te atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.60–2.71 Å. In the second Al site, Al is bonded to four Te atoms to form a mixture of edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.70 Å. In the third Al site, Al is bonded to one Al and three equivalent Te atoms to form distorted corner-sharing AlAlTe3 tetrahedra. The Al–Al bond length is 2.62 Å. All Al–Te bond lengths are 2.70 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. In the second Te site, Te is bonded in a trigonal non-coplanar geometry to three Al atoms. In the third Te site, Te is bonded in a water-like geometry to two equivalent Al atoms. In the fourth Te site, Te is bonded in an L-shaped geometry to two equivalent Al atoms. In the fifth Te site, Te is bonded in a trigonal non-coplanar geometry to three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Te3 by Materials Project

Tl5Te3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Te+1.67- atoms. The Tl–Tl bond length is 3.46 Å. There are a spread of Tl–Te bond distances ranging from 3.33–3.57 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one Tl1+ and four Te+1.67- atoms. The Tl–Tl bond length is 3.49 Å. There are a spread of Tl–Te bond distances ranging from 3.34–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four Tl1+ and two Te+1.67- atoms. There are one shorter (3.24 Å) and one longer (3.46 Å) Tl–Te bond lengths. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 7-coordinate geometry to six Tl1+ and one Te+1.67- atom. The Te–Te bond length is 3.07 Å. In the second Te+1.67- site, Te+1.67- is bonded in a distorted q6 geometry to ten Tl1+ atoms. In the third Te+1.67- site, Te+1.67- is bonded in a distorted octahedral geometry to two equivalent Tl1+ and four equivalent Te+1.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Au by Materials Project

AuTe2 is Krennerite structured and crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form a mixture of distorted corner and edge-sharing AuTe6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Au–Te bond distances ranging from 2.73–3.49 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.09 Å. In the third Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.08 Å. There are five inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to five Au3+ atoms. In the fifth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Te2Rh by Materials Project

Y6RhTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to two equivalent Rh and one Te atom. Both Y–Rh bond lengths are 2.92 Å. The Y–Te bond length is 3.31 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to two equivalent Rh and three Te atoms. Both Y–Rh bond lengths are 2.94 Å. There are one shorter (3.10 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Y–Te bond distances ranging from 3.06–3.31 Å. In the fourth Y site, Y is bonded in a 5-coordinate geometry to three equivalent Rh and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.27 Å) Y–Rh bond lengths. Both Y–Te bond lengths are 3.28 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Y–Te bond lengths. In the sixth Y site, Y is bonded in a distorted L-shaped geometry to one Rh and one Te atom. The Y–Rh bond length is 3.25 Å. The Y–Te bond length is 3.13 Å. Rh is bonded in a 6-coordinate geometry to eight Y atoms. There are two 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 7-coordinate geometry to seven Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Te12I by Materials Project

Nb4Te12I crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Nb4Te12I ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to five Te+1.50- and one I1- atom to form a mixture of corner and edge-sharing NbTe5I pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.65–2.93 Å. The Nb–I bond length is 3.01 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to five Te+1.50- and one I1- atom to form a mixture of corner and edge-sharing NbTe5I pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.65–2.95 Å. The Nb–I bond length is 3.00 Å. There are six inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a single-bond geometry to one Nb+4.75+ atom. In the second Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a single-bond geometry to one Nb+4.75+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the fifth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the sixth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. I1- is bonded in a 4-coordinate geometry to four Nb+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5FeTe3 by Materials Project

Hf5FeTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 2.59 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to two equivalent Fe and one Te atom. Both Hf–Fe bond lengths are 2.72 Å. The Hf–Te bond length is 3.00 Å. In the third Hf site, Hf is bonded to two equivalent Fe and three Te atoms to form distorted edge-sharing HfFe2Te3 square pyramids. Both Hf–Fe bond lengths are 2.61 Å. There are one shorter (2.98 Å) and two longer (3.04 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are a spread of Hf–Te bond distances ranging from 2.95–3.12 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.59 Å. There are two shorter (2.98 Å) and one longer (3.00 Å) Hf–Te bond lengths. Fe is bonded in a 7-coordinate geometry to seven Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the third Te site, Te is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6AgTe2 by Materials Project

Sc6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Ag and one Te atom. The Sc–Ag bond length is 3.21 Å. The Sc–Te bond length is 2.98 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded to three equivalent Ag and two equivalent Te atoms to form distorted ScAg3Te2 trigonal bipyramids that share corners with two equivalent ScAg2Te3 square pyramids, edges with three equivalent ScAg2Te3 square pyramids, and edges with four equivalent ScAg3Te2 trigonal bipyramids. There are two shorter (2.90 Å) and one longer (3.02 Å) Sc–Ag bond lengths. Both Sc–Te bond lengths are 3.00 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Sc–Ag bond lengths are 2.86 Å. The Sc–Te bond length is 3.00 Å. In the fifth Sc site, Sc is bonded to two equivalent Ag and three Te atoms to form distorted ScAg2Te3 square pyramids that share corners with two equivalent ScAg3Te2 trigonal bipyramids, edges with two equivalent ScAg2Te3 square pyramids, and edges with three equivalent ScAg3Te2 trigonal bipyramids. Both Sc–Ag bond lengths are 2.85 Å. There are one shorter (2.93 Å) and two longer (2.97 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Sc–Ag bond length is 3.37 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.15 Å. Ag is bonded in a 9-coordinate geometry to nine Sc atoms. There are two 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 to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Ag18Te11 by Materials Project

Tl4Ag18Te11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are twelve inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.04 Å. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.87–3.18 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. Both Ag–Ag bond lengths are 3.02 Å. The Ag–Tl bond length is 3.60 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are two shorter (2.96 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.15 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.02 Å. The Ag–Tl bond length is 3.56 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.16 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are two shorter (2.95 Å) and two longer (3.00 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are one shorter (2.95 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.54 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.20 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.04 Å. The Ag–Tl bond length is 3.55 Å. There are a spread of Ag–Te bond distances ranging from 2.87–3.19 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. Both Ag–Ag bond lengths are 3.03 Å. The Ag–Tl bond length is 3.58 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.16 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are two shorter (2.91 Å) and two longer (3.05 Å) Ag–Te bond lengths. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.08 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.05 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.89–3.06 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.91–3.06 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.57–3.61 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.61–3.79 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.61–3.78 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent Te2- atoms. All Tl–Te bond lengths are 3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are six shorter (3.69 Å) and two longer (3.70 Å) Tl–Te bond lengths. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the third Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to six Ag1+ and two Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the seventh Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and three Tl1+ atoms. In the eighth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the ninth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the tenth Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6AgTe2 by Materials Project

Lu6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Lu–Ag bond lengths are 2.98 Å. The Lu–Te bond length is 3.17 Å. In the second Lu site, Lu is bonded to three equivalent Ag and two equivalent Te atoms to form distorted LuAg3Te2 square pyramids that share corners with two equivalent LuAg2Te3 square pyramids and edges with seven LuAg3Te2 square pyramids. There are two shorter (3.01 Å) and one longer (3.07 Å) Lu–Ag bond lengths. Both Lu–Te bond lengths are 3.17 Å. In the third Lu site, Lu is bonded to two equivalent Ag and three Te atoms to form a mixture of distorted corner and edge-sharing LuAg2Te3 square pyramids. Both Lu–Ag bond lengths are 2.94 Å. There are one shorter (3.05 Å) and two longer (3.09 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Lu–Ag bond length is 3.57 Å. There are a spread of Lu–Te bond distances ranging from 3.03–3.30 Å. In the fifth Lu site, Lu is bonded in a 1-coordinate geometry to one Ag and one Te atom. The Lu–Ag bond length is 3.43 Å. The Lu–Te bond length is 3.10 Å. In the sixth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) Lu–Te bond lengths. Ag is bonded in a 7-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf8FeTe6 by Materials Project

Hf8FeTe6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.61 Å. There are two shorter (3.01 Å) and one longer (3.02 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Hf–Fe bond lengths are 2.72 Å. Both Hf–Te bond lengths are 3.02 Å. In the third Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. There are four shorter (2.87 Å) and one longer (2.88 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 3.18 Å. There are a spread of Hf–Te bond distances ranging from 2.97–3.11 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Hf–Fe bond length is 2.75 Å. All Hf–Te bond lengths are 2.96 Å. Fe is bonded in a 7-coordinate geometry to nine Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing TeHf6 pentagonal pyramids. In the third Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6AgTe2 by Materials Project

Y6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Y–Ag bond lengths are 3.10 Å. The Y–Te bond length is 3.29 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to three equivalent Ag and two equivalent Te atoms. There are two shorter (3.10 Å) and one longer (3.24 Å) Y–Ag bond lengths. Both Y–Te bond lengths are 3.18 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to one Ag and one Te atom. The Y–Ag bond length is 3.42 Å. The Y–Te bond length is 3.16 Å. In the fourth Y site, Y is bonded to two equivalent Ag and three Te atoms to form distorted edge-sharing YAg2Te3 square pyramids. Both Y–Ag bond lengths are 3.03 Å. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Y–Ag bond length is 3.76 Å. There are a spread of Y–Te bond distances ranging from 3.10–3.38 Å. In the sixth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. All Y–Te bond lengths are 3.14 Å. Ag is bonded in a 9-coordinate geometry to nine Y atoms. There are two 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 to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Te2Pd by Materials Project

Y6PdTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 3-coordinate geometry to two equivalent Pd and one Te atom. Both Y–Pd bond lengths are 3.00 Å. The Y–Te bond length is 3.31 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to one Pd and one Te atom. The Y–Pd bond length is 3.35 Å. The Y–Te bond length is 3.14 Å. In the fourth Y site, Y is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Te atoms. There are two shorter (2.98 Å) and one longer (3.25 Å) Y–Pd bond lengths. Both Y–Te bond lengths are 3.22 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to one Pd and four Te atoms. The Y–Pd bond length is 3.74 Å. There are a spread of Y–Te bond distances ranging from 3.08–3.34 Å. In the sixth Y site, Y is bonded to two equivalent Pd and three Te atoms to form distorted edge-sharing YTe3Pd2 trigonal bipyramids. Both Y–Pd bond lengths are 2.94 Å. There are one shorter (3.09 Å) and two longer (3.21 Å) Y–Te bond lengths. Pd is bonded in a 9-coordinate geometry to nine Y atoms. There are two 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 to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Te2 by Materials Project

Y7Te2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to eleven Y atoms. There are a spread of Y–Y bond distances ranging from 3.30–3.87 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to two equivalent Y and three Te atoms. There are one shorter (3.11 Å) and two longer (3.13 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to three equivalent Y and two equivalent Te atoms. Both Y–Te bond lengths are 3.11 Å. In the fourth Y site, Y is bonded in a 4-coordinate geometry to one Y and four Te atoms. There are a spread of Y–Te bond distances ranging from 3.14–3.66 Å. In the fifth Y site, Y is bonded in a distorted single-bond geometry to two equivalent Y and one Te atom. The Y–Te bond length is 3.27 Å. In the sixth Y site, Y is bonded in a distorted single-bond geometry to one Y and one Te atom. The Y–Te bond length is 3.29 Å. In the seventh Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) Y–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Y atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6CuTe2 by Materials Project

Lu6CuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first 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 second Lu site, Lu is bonded in a 5-coordinate geometry to three equivalent Cu and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.10 Å) Lu–Cu bond lengths. Both Lu–Te bond lengths are 3.18 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Lu–Cu bond lengths are 2.86 Å. The Lu–Te bond length is 3.20 Å. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Lu–Cu bond length is 3.47 Å. There are a spread of Lu–Te bond distances ranging from 3.03–3.26 Å. In the fifth Lu site, Lu is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing LuCu2Te3 trigonal bipyramids. Both Lu–Cu bond lengths are 2.84 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Lu–Te bond lengths. In the sixth Lu site, Lu is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Lu–Cu bond length is 3.34 Å. The Lu–Te bond length is 3.07 Å. Cu is bonded in a 9-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗