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DOE OSTI2020

Materials Data on Cs2Te3As by Materials Project

Cs2AsTe3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cs2AsTe3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one As2- atom. The Cs–As bond length is 4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As2- and five Te atoms. The Cs–As bond length is 3.92 Å. There are a spread of Cs–Te bond distances ranging from 3.87–3.98 Å. As2- is bonded in a 4-coordinate geometry to two Cs1+, one As2-, and two Te atoms. The As–As bond length is 2.46 Å. There are one shorter (2.59 Å) and one longer (2.77 Å) As–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As2- atom. In the second Te site, Te is bonded in a distorted water-like geometry to one Cs1+, one As2-, and one Te atom. The Te–Te bond length is 2.81 Å. In the third Te site, Te is bonded in a 2-coordinate geometry to two equivalent Cs1+ and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(BiTe2)2 by Materials Project

SnBi2Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with four SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Sn–Te bond distances ranging from 3.12–3.25 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with four BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Sn–Te bond distances ranging from 3.02–3.47 Å. In the third Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with six SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Sn–Te bond distances ranging from 3.14–3.24 Å. In the fourth Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with four SnTe6 octahedra, edges with four BiTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Sn–Te bond distances ranging from 3.05–3.41 Å. In the fifth Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, edges with five BiTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are a spread of Sn–Te bond distances ranging from 3.14–3.27 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with five BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Bi–Te bond distances ranging from 3.03–3.39 Å. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. There are a spread of Bi–Te bond distances ranging from 3.17–3.20 Å. In the third Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent SnTe6 octahedra, an edgeedge with one SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Te bond distances ranging from 3.10–3.28 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–Te bond distances ranging from 2.98–3.42 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Bi–Te bond distances ranging from 3.00–3.29 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one BiTe6 octahedra, corners with two equivalent SnTe6 octahedra, edges with four BiTe6 octahedra, and edges with five SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–Te bond distances ranging from 3.01–3.40 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one BiTe6 octahedra, corners with two equivalent SnTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–Te bond distances ranging from 3.05–3.36 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Bi–Te bond distances ranging from 3.13–3.22 Å. In the ninth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six SnTe6 octahedra, corners with six BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, and faces with two SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Bi–Te bond distances ranging from 3.08–3.29 Å. In the tenth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two BiTe6 octahedra, corners with four SnTe6 octahedra, edges with four BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Bi–Te bond distances ranging from 3.10–3.32 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth Te2- site, Te2- is bonded to one Sn2+ and five Bi3+ atoms to form TeSnBi5 octahedra that share a cornercorner with one TeSn4Bi2 octahedra, corners with two equivalent TeBi5 square pyramids, edges with six TeSnBi5 octahedra, and an edgeedge with one TeBi5 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the fifth Te2- site, Te2- is bonded to five Bi3+ atoms to form TeBi5 square pyramids that share corners with two equivalent TeSnBi5 octahedra, edges with three TeSnBi5 octahedra, and edges with two equivalent TeBi5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth Te2- site, Te2- is bonded to three Sn2+ and three Bi3+ atoms to form TeSn3Bi3 octahedra that share corners with three TeSn4Bi2 octahedra and edges with nine TeSnBi5 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the ninth Te2- site, Te2- is bonded to two equivalent Sn2+ and four Bi3+ atoms to form TeSn2Bi4 octahedra that share corners with two equivalent TeSn3Bi3 octahedra, edges with seven TeSnBi5 octahedra, and edges with two equivalent TeBi5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Bi3+ atom. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth Te2- site, Te2- is bonded to two equivalent Sn2+ and four Bi3+ atoms to form TeSn2Bi4 octahedra that share corners with two equivalent TeSn4Bi2 octahedra, edges with seven TeSn3Bi3 octahedra, and edges with two equivalent TeSn2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the thirteenth Te2- site, Te2- is bonded to four Sn2+ and two equivalent Bi3+ atoms to form TeSn4Bi2 octahedra that share corners with three TeSnBi5 octahedra and edges with nine TeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sn2+ and two equivalent Bi3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixteenth Te2- site, Te2- is bonded to two equivalent Sn2+ and three Bi3+ atoms to form TeSn2Bi3 square pyramids that share corners with two equivalent TeSn4Bi2 octahedra, edges with three TeSn2Bi4 octahedra, and edges with two equivalent TeSn2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the seventeenth Te2- site, Te2- is bonded to four Sn2+ and two equivalent Bi3+ atoms to form TeSn4Bi2 octahedra that share a cornercorner with one TeSn3Bi3 octahedra, corners with two equivalent TeSn2Bi3 square pyramids, edges with six TeSn2Bi4 octahedra, and an edgeedge with one TeSn2Bi3 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the eighteenth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sn2+ and two Bi3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Sn2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl9SbTe6 by Materials Project

Tl9SbTe6 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.70 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.78 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.74 Å. In the fifth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share a cornercorner with one TlTe6 octahedra, a cornercorner with one SbTe6 octahedra, and corners with four equivalent SbTe6 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Te bond distances ranging from 3.28–3.71 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.70 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.72 Å. In the eighth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with five SbTe6 octahedra and a cornercorner with one SbTe6 square pyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Tl–Te bond distances ranging from 3.54–3.73 Å. In the ninth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.55 Å) and two longer (3.57 Å) Tl–Te bond lengths. In the tenth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with two equivalent TlTe6 octahedra and corners with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (3.47 Å) and four longer (3.54 Å) Tl–Te bond lengths. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four equivalent TlTe6 octahedra and corners with two equivalent SbTe6 square pyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (3.18 Å) and two longer (3.25 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 3.07–3.25 Å. In the third Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.17 Å) and two longer (3.19 Å) Sb–Te bond lengths. In the fourth Sb3+ site, Sb3+ is bonded to six Te2- atoms to form distorted SbTe6 square pyramids that share a cornercorner with one SbTe6 octahedra and corners with five TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 2.95–3.66 Å. In the fifth Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 3.07–3.25 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to eight Tl1+ and two Sb3+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the third Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the fourth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the sixth Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the seventh Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the ninth Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the tenth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th7Te12 by Materials Project

Th7Te12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Th–Te bond distances ranging from 3.17–3.37 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Th–Te bond distances ranging from 3.14–3.43 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to nine Te atoms. There are three shorter (3.16 Å) and six longer (3.48 Å) Th–Te bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded to four Th atoms to form TeTh4 tetrahedra that share corners with four equivalent TeTh4 tetrahedra, corners with nine TeTh5 trigonal bipyramids, and edges with eight TeTh5 trigonal bipyramids. In the second Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with five equivalent TeTh4 tetrahedra, corners with ten TeTh5 trigonal bipyramids, edges with two equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids. In the third Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with two equivalent TeTh4 tetrahedra, corners with thirteen TeTh5 trigonal bipyramids, edges with two equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids. In the fourth Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with two equivalent TeTh4 tetrahedra, corners with eleven TeTh5 trigonal bipyramids, edges with four equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Te32Au13 by Materials Project

Au13Ag3Te32 is Krennerite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Au+4.69+ sites. In the first Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share corners with two equivalent AuTe6 octahedra, edges with two AgTe6 octahedra, and edges with five AuTe6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Au–Te bond distances ranging from 2.70–3.54 Å. In the second Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share corners with two equivalent AuTe6 octahedra, edges with two AgTe6 octahedra, and edges with five AuTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Au–Te bond distances ranging from 2.70–3.57 Å. In the third Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share corners with two equivalent AuTe6 octahedra, an edgeedge with one AgTe6 octahedra, and edges with six AuTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Au–Te bond distances ranging from 2.70–3.54 Å. In the fourth Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share corners with two equivalent AuTe6 octahedra, an edgeedge with one AgTe6 octahedra, and edges with six AuTe6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Au–Te bond distances ranging from 2.70–3.56 Å. In the fifth Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share edges with two equivalent AgTe6 octahedra and edges with four AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.16 Å. In the sixth Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form AuTe6 octahedra that share edges with two equivalent AgTe6 octahedra and edges with four AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.13 Å. In the seventh Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.15 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form distorted AgTe6 octahedra that share edges with six AuTe6 octahedra. There are a spread of Ag–Te bond distances ranging from 2.78–3.25 Å. In the second Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share edges with six AuTe6 octahedra. There are a spread of Ag–Te bond distances ranging from 2.78–3.22 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au+4.69+, one Ag1+, and one Te2- atom. The Te–Te bond length is 2.85 Å. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to two Au+4.69+, one Ag1+, and one Te2- atom. The Te–Te bond length is 2.88 Å. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au+4.69+ and one Ag1+ atom. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to two Au+4.69+, one Ag1+, and one Te2- atom. The Te–Te bond length is 2.88 Å. In the fifth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Au+4.69+ atom. In the sixth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Ag1+ atom. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to four Au+4.69+ and one Ag1+ atom. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to five Au+4.69+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au+4.69+, one Ag1+, and one Te2- atom. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to three Au+4.69+ and one Te2- atom. In the eleventh Te2- site, Te2- is bonded in a 2-coordinate geometry to three Au+4.69+ and one Te2- atom. In the twelfth Te2- site, Te2- is bonded in a 2-coordinate geometry to three Au+4.69+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to two Au+4.69+ and one Ag1+ atom. In the fourteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au+4.69+ and one Ag1+ atom. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au+4.69+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au+4.69+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12Ga3(TeSe2)8 by Materials Project

Ta12Ga3(TeSe2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to three Te2- and three Se2- atoms. There are a spread of Ta–Te bond distances ranging from 2.95–2.98 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ta–Se bond lengths. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are three shorter (2.57 Å) and one longer (2.87 Å) Ta–Se bond lengths. In the third Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to three Te2- and three Se2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are two shorter (2.57 Å) and one longer (2.58 Å) Ta–Se bond lengths. In the fourth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.56–2.89 Å. In the fifth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (2.98 Å) Ta–Te bond lengths. There are three shorter (2.57 Å) and one longer (2.87 Å) Ta–Se bond lengths. In the sixth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.56–2.89 Å. In the seventh Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to one Te2- and five Se2- atoms. The Ta–Te bond length is 2.99 Å. There are a spread of Ta–Se bond distances ranging from 2.55–2.87 Å. In the eighth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.96 Å) and one longer (3.00 Å) Ta–Te bond lengths. There are three shorter (2.56 Å) and one longer (2.90 Å) Ta–Se bond lengths. In the ninth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.55–2.88 Å. In the tenth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.94 Å) and one longer (2.97 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.54–2.84 Å. In the eleventh Ta+3.25+ site, Ta+3.25+ is bonded to one Te2- and five Se2- atoms to form distorted TaTeSe5 octahedra that share corners with three GaTe2Se2 tetrahedra. The Ta–Te bond length is 2.94 Å. There are a spread of Ta–Se bond distances ranging from 2.54–2.85 Å. In the twelfth Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to two Te2- and four Se2- atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ta–Te bond lengths. There are a spread of Ta–Se bond distances ranging from 2.54–2.83 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to three Te2- and one Se2- atom. All Ga–Te bond lengths are 2.62 Å. The Ga–Se bond length is 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to two Te2- and two Se2- atoms to form GaTe2Se2 tetrahedra that share corners with two equivalent TaTeSe5 octahedra. The corner-sharing octahedral tilt angles are 66°. There are one shorter (2.64 Å) and one longer (2.65 Å) Ga–Te bond lengths. There are one shorter (2.49 Å) and one longer (2.50 Å) Ga–Se bond lengths. In the third Ga3+ site, Ga3+ is bonded to three Te2- and one Se2- atom to form GaTe3Se tetrahedra that share a cornercorner with one TaTeSe5 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ga–Te bond lengths are 2.62 Å. The Ga–Se bond length is 2.46 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the second Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the third Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one TeTa3Ga tetrahedra, and edges with two SeTa3Ga tetrahedra. In the fourth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the fifth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one TeTa3Ga tetrahedra, corners with two SeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the sixth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one TeTa3Ga tetrahedra, corners with two SeTa3Ga tetrahedra, an edgeedge with one TeTa3Ga tetrahedra, and edges with two SeTa3Ga tetrahedra. In the seventh Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the eighth Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted TeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the thirteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra. In the fourteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share corners with three TeTa3Ga tetrahedra and edges with three TeTa3Ga tetrahedra. In the fifteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share corners with three TeTa3Ga tetrahedra and edges with three TeTa3Ga tetrahedra. In the sixteenth Se2- site, Se2- is bonded to three Ta+3.25+ and one Ga3+ atom to form distorted SeTa3Ga tetrahedra that share a cornercorner with one SeTa3Ga tetrahedra, corners with two TeTa3Ga tetrahedra, an edgeedge with one SeTa3Ga tetrahedra, and edges with two TeTa3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Nb3Te2S3 by Materials Project

Ta6Nb3Te2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ta–S bond distances ranging from 2.48–3.06 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to four Te atoms. There are two shorter (2.88 Å) and two longer (2.89 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.85–2.92 Å. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta, one Te, and one S atom. The Ta–Te bond length is 3.11 Å. The Ta–S bond length is 2.71 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta, one Te, and one S atom. The Ta–Te bond length is 3.10 Å. The Ta–S bond length is 2.65 Å. In the sixth Ta site, Ta is bonded in an L-shaped geometry to two equivalent Ta and two equivalent S atoms. Both Ta–S bond lengths are 2.53 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.91 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to two equivalent Te and three equivalent S atoms. Both Nb–Te bond lengths are 2.89 Å. There are one shorter (2.52 Å) and two longer (2.55 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded in a 3-coordinate geometry to two equivalent Te and three S atoms. Both Nb–Te bond lengths are 2.94 Å. There are one shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Ta and two equivalent Nb atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to three Ta and two equivalent Nb atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 9-coordinate geometry to four Ta and five Nb atoms. In the second S site, S is bonded in a 6-coordinate geometry to three Ta and three equivalent Nb atoms. In the third S site, S is bonded in a rectangular see-saw-like geometry to one Ta and three Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMnTe4 by Materials Project

MgMnTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six Te+1.50- atoms to form MgTe6 octahedra that share corners with four equivalent MgTe6 octahedra and corners with eight equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are four shorter (2.96 Å) and two longer (2.99 Å) Mg–Te bond lengths. Mn4+ is bonded to six Te+1.50- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra and corners with eight equivalent MgTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.89 Å) and four longer (2.91 Å) Mn–Te bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Mn4+, and one Te+1.50- atom. The Te–Te bond length is 2.81 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Mn4+, and one Te+1.50- atom. The Te–Te bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(TePd3)2 by Materials Project

Sn(Pd3Te)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd, two equivalent Sn, and two equivalent Te atoms to form distorted PdSn2Te2Pd8 cuboctahedra that share corners with four equivalent PdSn2Te2Pd8 cuboctahedra, edges with four equivalent PdSn4Pd8 cuboctahedra, edges with four equivalent SnPd12 cuboctahedra, faces with two equivalent SnPd12 cuboctahedra, and faces with ten PdSn2Te2Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.85–3.00 Å. Both Pd–Sn bond lengths are 2.83 Å. Both Pd–Te bond lengths are 2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pd, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Pd–Pd bond lengths. Both Pd–Sn bond lengths are 2.87 Å. Both Pd–Te bond lengths are 2.66 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Pd, two equivalent Sn, and two equivalent Te atoms. Both Pd–Pd bond lengths are 2.85 Å. Both Pd–Sn bond lengths are 2.87 Å. Both Pd–Te bond lengths are 2.66 Å. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent PdSn2Te2Pd8 cuboctahedra, faces with four equivalent SnPd12 cuboctahedra, and faces with eight PdSn2Te2Pd8 cuboctahedra. All Pd–Sn bond lengths are 2.89 Å. In the fifth Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Pd and five Te atoms. There are one shorter (2.63 Å) and four longer (2.91 Å) Pd–Te bond lengths. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to six Pd, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Pd–Pd bond lengths. Both Pd–Sn bond lengths are 2.87 Å. Both Pd–Te bond lengths are 2.66 Å. Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with four equivalent SnPd12 cuboctahedra, edges with eight equivalent PdSn2Te2Pd8 cuboctahedra, faces with four equivalent SnPd12 cuboctahedra, and faces with eight PdSn2Te2Pd8 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Pd atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAl6Sb7(TeCl3)8 by Materials Project

NaAl6Sb7(TeCl3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with two AlCl4 tetrahedra and edges with two AlCl4 tetrahedra. There are a spread of Na–Cl bond distances ranging from 2.77–3.19 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.14–2.19 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 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 fifth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.12–2.19 Å. In the sixth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.13–2.20 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Sb–Te bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.88–2.98 Å. The Sb–Cl bond length is 3.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Te2- and two Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.88–2.99 Å. There are one shorter (3.08 Å) and one longer (3.32 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 3.06–3.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.19 Å. In the seventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.20 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.53–4.24 Å. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.53–4.18 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.04 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.03 Å. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.80 Å. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.80 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.17 Å. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.82–4.18 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and one Te2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and one Te2- atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+, one Al3+, and one Te2- atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+, one Al3+, and one Te2- atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and three Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and three Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+ and one Al3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the nineteenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+, one Al3+, and two Te2- atoms. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Te4HClO12 by Materials Project

Fe2HTe4O12Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.13 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent Te+4.50+ sites. In the first Te+4.50+ site, Te+4.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.45 Å. In the second Te+4.50+ site, Te+4.50+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–2.19 Å. The Te–Cl bond length is 2.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one H1+ and two Te+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Te+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te+4.50+ atom. Cl1- is bonded in a distorted linear geometry to two equivalent Te+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe7SeCl6 by Materials Project

ZrTe3SeCl6(Te)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen tellurium molecules and four ZrTe3SeCl6 clusters. In each ZrTe3SeCl6 cluster, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.45–2.52 Å. There are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.26 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Se2- atom. The Te–Se bond length is 2.55 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a distorted linear geometry to one Se2- and one Cl1- atom. The Te–Se bond length is 2.59 Å. The Te–Cl bond length is 3.27 Å. Se2- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ and one Te+0.57+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Te+0.57+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga6AgSb7(TeCl3)8 by Materials Project

AgGa6Sb7(TeCl3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.57–3.18 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.24 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.23 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. In the fourth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. In the fifth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. In the sixth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and two Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.98 Å. There are one shorter (3.17 Å) and one longer (3.36 Å) Sb–Cl bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.88–2.97 Å. The Sb–Cl bond length is 3.18 Å. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are three shorter (3.06 Å) and three longer (3.07 Å) Sb–Te bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and three Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.91 Å. There are a spread of Sb–Cl bond distances ranging from 3.32–3.40 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.91 Å) Sb–Te bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.92 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.23 Å. In the seventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.22 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.02 Å. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.02 Å. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.59–4.15 Å. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.59–4.19 Å. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.82 Å. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.82 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.85–4.13 Å. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.86–4.13 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ag1+ and one Ga3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a water-like geometry to one Ag1+ and one Ga3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fifteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ag1+, one Ga3+, one Sb3+, and one Te2- atom. In the sixteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+, one Ga3+, and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+, one Ga3+, and two Te2- atoms. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the twenty-third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeTeO5 by Materials Project

FeTeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with three equivalent TeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the second Fe site, Fe is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.22 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form TeO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Te–O bond distances ranging from 1.86–2.01 Å. In the second 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 1.92–2.55 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Fe and two Te atoms. In the second O site, O is bonded in a water-like geometry to one Fe and one Te atom. In the third O site, O is bonded in a water-like geometry to one Te and one O atom. The O–O bond length is 1.41 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Te atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one O atom. The O–O bond length is 1.52 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Te atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Fe and two O atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Fe and two equivalent Te atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one Te atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga7Sb7(Te4Cl13)2 by Materials Project

Ga7Sb7(Te4Cl13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.24 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbTe3Cl2 square pyramid. There are a spread of Ga–Cl bond distances ranging from 2.18–2.25 Å. In the third Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with two SbTe3Cl2 square pyramids. There are one shorter (2.17 Å) and three longer (2.21 Å) Ga–Cl bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.32 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbTe3Cl2 square pyramid and a cornercorner with one GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.36 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.35 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.37 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form edge-sharing SbTe6 octahedra. There are a spread of Sb–Te bond distances ranging from 2.98–3.30 Å. In the second Sb3+ site, Sb3+ is bonded to three Te2- and two Cl1- atoms to form SbTe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe3Cl2 square pyramid. There are a spread of Sb–Te bond distances ranging from 2.84–2.96 Å. There are one shorter (3.17 Å) and one longer (3.23 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.93 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.22 Å. In the fourth Sb3+ site, Sb3+ is bonded to three Te2- and two Cl1- atoms to form distorted SbTe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe3Cl2 square pyramid. There are a spread of Sb–Te bond distances ranging from 2.90–2.94 Å. There are one shorter (3.21 Å) and one longer (3.24 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.83–2.94 Å. The Sb–Cl bond length is 3.35 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.87–2.93 Å. The Sb–Cl bond length is 3.33 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.85–2.96 Å. The Sb–Cl bond length is 3.18 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.15 Å. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.71–3.97 Å. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.65–3.83 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.67–3.87 Å. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.61–4.00 Å. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and seven Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.75–4.33 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.69–3.90 Å. In the eighth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.31 Å. There are twenty-six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the thirteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twentieth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cu11(Te4S)2 by Materials Project

Ba4Cu11(Te4S)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.79 Å. Both Ba–S bond lengths are 3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.82 Å. Both Ba–S bond lengths are 3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.85 Å. Both Ba–S bond lengths are 3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.84 Å. Both Ba–S bond lengths are 3.11 Å. There are eleven inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.71–2.86 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded to four Te2- atoms to form distorted corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.69–2.87 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.72 Å) Cu–Te bond lengths. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.63–2.85 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted single-bond geometry to three Te2- and one S2- atom. There are one shorter (2.70 Å) and two longer (2.75 Å) Cu–Te bond lengths. The Cu–S bond length is 2.44 Å. In the sixth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted single-bond geometry to three Te2- and one S2- atom. There are one shorter (2.70 Å) and two longer (2.74 Å) Cu–Te bond lengths. The Cu–S bond length is 2.44 Å. In the seventh Cu+1.09+ site, Cu+1.09+ is bonded in a 1-coordinate geometry to three Te2- and one S2- atom. There are one shorter (2.63 Å) and two longer (2.74 Å) Cu–Te bond lengths. The Cu–S bond length is 2.40 Å. In the eighth Cu+1.09+ site, Cu+1.09+ is bonded to three Te2- and one S2- atom to form distorted corner-sharing CuTe3S tetrahedra. There are two shorter (2.66 Å) and one longer (2.80 Å) Cu–Te bond lengths. The Cu–S bond length is 2.48 Å. In the ninth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.63 Å) and two longer (2.64 Å) Cu–Te bond lengths. In the tenth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. All Cu–Te bond lengths are 2.63 Å. In the eleventh Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to four Ba2+ and three Cu+1.09+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Ba2+ and four Cu+1.09+ atoms. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and two Cu+1.09+ atoms to form edge-sharing SBa4Cu2 octahedra. In the second S2- site, S2- is bonded to four Ba2+ and two Cu+1.09+ atoms to form edge-sharing SBa4Cu2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnTe4 by Materials Project

MnZnTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded to six Te+1.50- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra and corners with eight equivalent ZnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.84 Å) and four longer (2.86 Å) Mn–Te bond lengths. Zn2+ is bonded to six Te+1.50- atoms to form ZnTe6 octahedra that share corners with four equivalent ZnTe6 octahedra and corners with eight equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. All Zn–Te bond lengths are 2.89 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to one Mn4+, two equivalent Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.80 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Mn4+, one Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(NiTe)2 by Materials Project

Y5(NiTe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.76 Å) and one longer (3.10 Å) Y–Ni bond lengths. There are one shorter (3.20 Å) and two longer (3.25 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.72 Å) and one longer (2.79 Å) Y–Ni bond lengths. There are one shorter (3.11 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.76 Å) and one longer (2.84 Å) Y–Ni bond lengths. There are one shorter (3.11 Å) and two longer (3.21 Å) Y–Te bond lengths. In the fourth Y site, Y is bonded in a 5-coordinate geometry to two Ni and three Te atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) Y–Ni bond lengths. There are two shorter (3.23 Å) and one longer (3.54 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.80 Å) and one longer (3.14 Å) Y–Ni bond lengths. There are two shorter (3.19 Å) and one longer (3.35 Å) Y–Te bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni 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↗