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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiGa3Te5 by Materials Project

LiGa3Te5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te2- atoms to form distorted LiTe6 octahedra that share corners with four equivalent LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Li–Te bond distances ranging from 3.01–3.42 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Li–Te bond lengths are 2.86 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.62–2.70 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbTe6S16(OF5)6 by Materials Project

AgS16SbTe6(OF5)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AgS16 cluster and one SbTe6(OF5)6 cluster. In the AgS16 cluster, Ag1+ is bonded in a distorted linear geometry to four S atoms. There are two shorter (2.66 Å) and two longer (3.04 Å) Ag–S bond lengths. There are eight inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.08 Å) S–S bond lengths. In the fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two S atoms. In the fifth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) S–S bond lengths. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a trigonal non-coplanar geometry to one Ag1+ and two S atoms. In the SbTe6(OF5)6 cluster, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. The Te–O bond length is 1.89 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. All Te–F bond lengths are 1.88 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. The Te–O bond length is 1.89 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeO2F by Materials Project

KTeO2F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted octahedral geometry to three O2- and three F1- atoms. There are two shorter (2.67 Å) and one longer (3.05 Å) K–O bond lengths. There are two shorter (2.60 Å) and one longer (2.71 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.73–2.95 Å. There are a spread of K–F bond distances ranging from 2.74–3.30 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.28 Å. There are one shorter (2.83 Å) and one longer (3.00 Å) K–F bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.84–2.90 Å. The Te–F bond length is 2.15 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.84–2.12 Å. The Te–F bond length is 2.14 Å. In the third Te4+ site, Te4+ is bonded in a see-saw-like geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. The Te–F bond length is 2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted tetrahedral geometry to three K1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Te6Cl6O13 by Materials Project

(CdCl3)2Cd2Te6O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CdCl3 ribbon oriented in the (1, 0, 0) direction and one Cd2Te6O13 sheet oriented in the (0, 0, 1) direction. In the CdCl3 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.60–2.80 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.58–2.81 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the Cd2Te6O13 sheet, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.36–2.83 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.84 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.97 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.23 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.73 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the fifth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.97–2.33 Å. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.20 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and three Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and three Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeC4(BrF3)2 by Materials Project

C4Te(BrF3)2 is Hg_xSn structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one C4Te(BrF3)2 cluster. there are eight inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a water-like geometry to two F1- atoms. Both C–F bond lengths are 1.33 Å. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. Both C–F bond lengths are 1.33 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.35 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–F bond length. In the fifth C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–F bond length. In the sixth C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.36 Å. In the seventh C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.15 Å. The C–F bond length is 1.35 Å. In the eighth C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.35 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two C+2.50+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.66–3.49 Å. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two C+2.50+ and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.62–3.26 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Te2- and three F1- atoms. There are a spread of Br–F bond distances ranging from 3.35–3.47 Å. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te2- atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te2- atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te2- and four F1- atoms. There are a spread of Br–F bond distances ranging from 3.34–3.56 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and two Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTeO3 by Materials Project

SrTeO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.57 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.04 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.27 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.91 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. In the third Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.94 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form distorted corner-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form distorted corner-sharing OSr3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Te3 by Materials Project

Bi2Te3 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.14 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.13 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.28 Å. In the second Te2- site, Te2- is bonded to six Te2- atoms to form edge-sharing TeTe6 octahedra. All Te–Te bond lengths are 3.28 Å. In the third Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSc3(CuTe3)2 by Materials Project

CsSc3(CuTe3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share a cornercorner with one ScTe6 octahedra, corners with four CuTe4 tetrahedra, edges with six ScTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.91–3.01 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share a cornercorner with one ScTe6 octahedra, corners with four CuTe4 tetrahedra, edges with six ScTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.90–3.02 Å. In the third Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share corners with two ScTe6 octahedra, corners with four CuTe4 tetrahedra, and edges with six ScTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.92–2.95 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ScTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Cu–Te bond distances ranging from 2.61–2.70 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ScTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Cu–Te bond distances ranging from 2.61–2.71 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Sc3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Sc3+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sc3+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Sc3+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Sc3+, and one Cu1+ atom. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sc3+, and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnTe2 by Materials Project

Cs2MnTe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one Cs1+, two Mn2+, and one Te2- atom. The Cs–Cs bond length is 3.28 Å. Both Cs–Mn bond lengths are 2.92 Å. The Cs–Te bond length is 3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to one Cs1+ and three Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.28–4.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to one Cs1+ and three Te2- atoms. The Cs–Cs bond length is 3.33 Å. There are one shorter (3.29 Å) and two longer (4.20 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one Cs1+, two Mn2+, and one Te2- atom. Both Cs–Mn bond lengths are 2.89 Å. The Cs–Te bond length is 3.45 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to two Cs1+ and two Te2- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to two Cs1+ and two Te2- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Mn–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Cs1+ and two Mn2+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Cs1+ and two Mn2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3WICl6 by Materials Project

WTeICl6(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four WTeICl6 clusters. In each WTeICl6 cluster, W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of W–Cl bond distances ranging from 2.30–2.40 Å. Te+0.33+ is bonded in a linear geometry to one I1- and one Cl1- atom. The Te–I bond length is 2.71 Å. The Te–Cl bond length is 3.19 Å. I1- is bonded in a distorted single-bond geometry to one Te+0.33+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and one Te+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7Te4 by Materials Project

Cu7Te4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three equivalent Te2- atoms. All Cu–Te bond lengths are 2.49 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are three shorter (2.82 Å) and three longer (3.07 Å) Cu–Te bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to five Te2- atoms to form distorted CuTe5 trigonal bipyramids that share corners with two equivalent CuTe5 trigonal bipyramids, corners with four equivalent CuTe4 trigonal pyramids, edges with two equivalent CuTe5 trigonal bipyramids, and a faceface with one CuTe4 trigonal pyramid. There are a spread of Cu–Te bond distances ranging from 2.73–2.80 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.80–2.89 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to four Te2- atoms to form distorted CuTe4 trigonal pyramids that share corners with four equivalent CuTe5 trigonal bipyramids, corners with two equivalent CuTe4 trigonal pyramids, edges with two equivalent CuTe4 trigonal pyramids, and a faceface with one CuTe5 trigonal bipyramid. There are a spread of Cu–Te bond distances ranging from 2.59–3.08 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.76–3.02 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to nine Cu+1.14+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Cu+1.14+ atoms. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to nine Cu+1.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTbZnTe3 by Materials Project

CsTbZnTe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.24 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four ZnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (3.11 Å) and two longer (3.12 Å) Tb–Te bond lengths. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four ZnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Tb–Te bond distances ranging from 3.11–3.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four TbTe6 octahedra. There are a spread of Zn–Te bond distances ranging from 2.66–2.78 Å. In the second Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four TbTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.78 Å) Zn–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Tb3+, and two equivalent Zn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Tb3+, and two equivalent Zn2+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5Te6(ClO9)2 by Materials Project

Fe5(TeO3)6Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 2.03–2.54 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.47 Å. There are one shorter (3.27 Å) and one longer (3.35 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.61 Å. The Te–Cl bond length is 3.33 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Cl1- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Te–O bond length. There are a spread of Te–Cl bond distances ranging from 3.01–3.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.31 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.80+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.80+, two Te4+, and one Cl1- atom. The O–Cl bond length is 3.32 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.80+, two Te4+, and two equivalent Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.57 Å) O–Cl bond lengths. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Te4+, six O2-, and two equivalent Cl1- atoms. There are one shorter (3.55 Å) and one longer (3.79 Å) Cl–Cl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2W3(CO)15 by Materials Project

W3Te2(CO)6(CO)9 is Magnesium tetraboride-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules and four W3Te2(CO)6 clusters. In each W3Te2(CO)6 cluster, there are two inequivalent W+4.67+ sites. In the first W+4.67+ site, W+4.67+ is bonded in a distorted single-bond geometry to one Te2- atom. The W–Te bond length is 2.83 Å. In the second W+4.67+ site, W+4.67+ is bonded in a 2-coordinate geometry to two equivalent Te2- atoms. Both W–Te bond lengths are 3.00 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one Te2- and one O2- atom. The C–Te bond length is 3.06 Å. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. Te2- is bonded in a 2-coordinate geometry to two W+4.67+, one C+1.33+, one Te2-, and two O2- atoms. The Te–Te bond length is 2.78 Å. There are one shorter (3.42 Å) and one longer (3.81 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ and one Te2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4As2S5(OF6)2 by Materials Project

(AsTe2(SF3)2)2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and one AsTe2(SF3)2 sheet oriented in the (1, 0, 0) direction. In the AsTe2(SF3)2 sheet, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.78 Å) and one longer (1.79 Å) As–F bond length. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a water-like geometry to two S2- atoms. Both Te–S bond lengths are 2.41 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two S2- and two F1- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Te–S bond lengths. There are one shorter (2.97 Å) and one longer (3.07 Å) Te–F bond lengths. In the third Te4+ site, Te4+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Te–S bond lengths. In the fourth Te4+ site, Te4+ is bonded in a T-shaped geometry to two S2- and one F1- atom. There are one shorter (2.40 Å) and one longer (2.41 Å) Te–S bond lengths. The Te–F bond length is 2.94 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.26 Å) and one longer (3.39 Å) S–F bond lengths. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.19 Å) and one longer (3.26 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.16 Å) S–F bond lengths. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTeO3 by Materials Project

SrTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.66 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.70 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–1.92 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.92 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.92 Å. In the sixth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the eighth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2GeTe3 by Materials Project

Ge1Cu2Te3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.58 Å) Cu–Te bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.55–2.57 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with two equivalent GeTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.64–2.73 Å. In the second Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with two equivalent GeTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.64–2.73 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the second Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the third Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the fourth Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the fifth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the sixth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2SnTe3 by Materials Project

Cu2SnTe3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SnTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.58–2.60 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SnTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SnTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.58–2.60 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SnTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Te bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Te2- atoms to form SnTe4 tetrahedra that share corners with two equivalent SnTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.82–2.90 Å. In the second Sn4+ site, Sn4+ is bonded to four Te2- atoms to form SnTe4 tetrahedra that share corners with two equivalent SnTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.82–2.89 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing TeCu2Sn2 tetrahedra. In the second Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra. In the third Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra. In the fourth Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra. In the fifth Te2- site, Te2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing TeCu2Sn2 tetrahedra. In the sixth Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra.

36 MATERIALS SCIENCE↗