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DOE OSTI2020

Materials Data on Er17(TeRu2)3 by Materials Project

Er17Ru6Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eighteen inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ru and one Te atom. There are two shorter (2.80 Å) and one longer (3.30 Å) Er–Ru bond lengths. The Er–Te bond length is 3.13 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.93 Å) and one longer (3.21 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.48 Å. In the third Er site, Er is bonded in a 2-coordinate geometry to three equivalent Ru and two equivalent Te atoms. There are two shorter (2.90 Å) and one longer (3.53 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.44 Å. In the fourth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.83 Å) and one longer (2.99 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the fifth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.83 Å) and one longer (3.43 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.40 Å. In the sixth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.85 Å) and one longer (3.15 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the seventh Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are two shorter (2.87 Å) and two longer (3.07 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.30 Å. In the eighth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.81 Å) and one longer (3.43 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.34 Å. In the ninth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.79 Å) and one longer (3.55 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.35 Å. In the tenth Er site, Er is bonded to three Ru and one Te atom to form distorted corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.86 Å) and one longer (2.92 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the eleventh Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.84 Å) and one longer (2.87 Å) Er–Ru bond lengths. The Er–Te bond length is 3.14 Å. In the twelfth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.25 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.37 Å. In the thirteenth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are two shorter (2.87 Å) and two longer (3.08 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.31 Å. In the fourteenth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.81 Å) and one longer (3.19 Å) Er–Ru bond lengths. The Er–Te bond length is 3.09 Å. In the fifteenth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.25 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.37 Å. In the sixteenth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.79 Å) and one longer (3.02 Å) Er–Ru bond lengths. The Er–Te bond length is 3.10 Å. In the seventeenth Er site, Er is bonded in a square co-planar geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 3.11 Å. Both Er–Te bond lengths are 3.23 Å. In the eighteenth Er site, Er is bonded in a square co-planar geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 3.18 Å. Both Er–Te bond lengths are 3.15 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the sixth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the third Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Te15(H3N)8 by Materials Project

(Zn(NH3)4)2(Te)15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four Zn(NH3)4 clusters and one Te framework. In each Zn(NH3)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.03 Å) and three longer (2.04 Å) Zn–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the Te framework, there are eight inequivalent Te+0.27- sites. In the first Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are two shorter (3.10 Å) and two longer (3.33 Å) Te–Te bond lengths. In the second Te+0.27- site, Te+0.27- is bonded in a distorted single-bond geometry to one Te+0.27- atom. The Te–Te bond length is 2.82 Å. In the third Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are a spread of Te–Te bond distances ranging from 2.85–3.69 Å. In the fourth Te+0.27- site, Te+0.27- is bonded in a distorted water-like geometry to two Te+0.27- atoms. The Te–Te bond length is 2.80 Å. In the fifth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the sixth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to two Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the seventh Te+0.27- site, Te+0.27- is bonded in a distorted bent 120 degrees geometry to two Te+0.27- atoms. The Te–Te bond length is 2.82 Å. In the eighth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBTe4C(OF4)5 by Materials Project

AgBCTe4(OF4)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AgBCTe4(OF4)5 clusters. Ag1+ is bonded in a 7-coordinate geometry to one C4+ and two O2- atoms. The Ag–C bond length is 2.04 Å. There are one shorter (2.31 Å) and one longer (2.45 Å) Ag–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. C4+ is bonded in a linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.14 Å. There are four inequivalent Te+5.50+ sites. In the first Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the third Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.90 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the fourth Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te+5.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one B3+, and one Te+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Te+5.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one B3+, and one Te+5.50+ atom. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U12Ge3Te20 by Materials Project

U12Ge3Te20 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to two equivalent Ge and seven Te atoms. Both U–Ge bond lengths are 3.21 Å. There are a spread of U–Te bond distances ranging from 3.13–3.24 Å. In the second U site, U is bonded to seven Te atoms to form distorted edge-sharing UTe7 pentagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.07–3.27 Å. In the third U site, U is bonded in a 9-coordinate geometry to two equivalent Ge and seven Te atoms. Both U–Ge bond lengths are 3.21 Å. There are a spread of U–Te bond distances ranging from 3.13–3.24 Å. In the fourth U site, U is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of U–Te bond distances ranging from 3.18–3.33 Å. In the fifth U site, U is bonded in a 9-coordinate geometry to one Ge and eight Te atoms. The U–Ge bond length is 3.22 Å. There are a spread of U–Te bond distances ranging from 3.17–3.30 Å. In the sixth U site, U is bonded in a 9-coordinate geometry to one Ge and eight Te atoms. The U–Ge bond length is 3.22 Å. There are a spread of U–Te bond distances ranging from 3.17–3.31 Å. In the seventh U site, U is bonded in a 9-coordinate geometry to one Ge and eight Te atoms. The U–Ge bond length is 3.21 Å. There are a spread of U–Te bond distances ranging from 3.17–3.36 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four U and four equivalent Te atoms to form distorted GeU4Te4 hexagonal bipyramids that share corners with twelve TeU5 trigonal bipyramids, edges with four TeU5 trigonal bipyramids, and faces with two equivalent GeU4Te4 hexagonal bipyramids. All Ge–Te bond lengths are 2.92 Å. In the second Ge site, Ge is bonded to four U and four Te atoms to form distorted GeU4Te4 hexagonal bipyramids that share corners with twelve TeU5 trigonal bipyramids, edges with four TeU5 trigonal bipyramids, and faces with two equivalent GeU4Te4 hexagonal bipyramids. There are two shorter (2.91 Å) and two longer (2.92 Å) Ge–Te bond lengths. There are eleven inequivalent Te sites. In the first Te site, Te is bonded to five U atoms to form a mixture of distorted edge and corner-sharing TeU5 trigonal bipyramids. In the second Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with two equivalent GeU4Te4 hexagonal bipyramids, corners with four equivalent TeU5 trigonal bipyramids, edges with two equivalent GeU4Te4 hexagonal bipyramids, and edges with eight TeU5 trigonal bipyramids. In the third Te site, Te is bonded in a 6-coordinate geometry to four U and two equivalent Ge atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to four U and two equivalent Ge atoms. In the fifth Te site, Te is bonded in a 4-coordinate geometry to four U atoms. In the sixth Te site, Te is bonded in a 6-coordinate geometry to four U and two equivalent Ge atoms. In the seventh Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with two equivalent GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, and edges with eight TeU5 trigonal bipyramids. In the eighth Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with five GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, an edgeedge with one GeU4Te4 hexagonal bipyramid, and edges with eight TeU5 trigonal bipyramids. In the ninth Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with five GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, an edgeedge with one GeU4Te4 hexagonal bipyramid, and edges with eight TeU5 trigonal bipyramids. In the tenth Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with three equivalent GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, an edgeedge with one GeU4Te4 hexagonal bipyramid, and edges with eight TeU5 trigonal bipyramids. In the eleventh Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with two equivalent GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, edges with two equivalent GeU4Te4 hexagonal bipyramids, and edges with eight TeU5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Hf2CuTe10 by Materials Project

Cs3Hf2CuTe10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.41 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.41 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Te+1.20- atoms to form HfTe7 pentagonal bipyramids that share an edgeedge with one HfTe7 pentagonal bipyramid, a faceface with one HfTe7 pentagonal bipyramid, and faces with two equivalent CuTe4 trigonal pyramids. There are a spread of Hf–Te bond distances ranging from 2.89–3.06 Å. In the second Hf4+ site, Hf4+ is bonded to seven Te+1.20- atoms to form distorted face-sharing HfTe7 pentagonal bipyramids. There are a spread of Hf–Te bond distances ranging from 2.87–3.07 Å. Cu1+ is bonded to four Te+1.20- atoms to form distorted CuTe4 trigonal pyramids that share an edgeedge with one CuTe4 trigonal pyramid and faces with two equivalent HfTe7 pentagonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.58–2.71 Å. There are ten inequivalent Te+1.20- sites. In the first Te+1.20- site, Te+1.20- is bonded in a 7-coordinate geometry to three Cs1+, two equivalent Hf4+, and two equivalent Cu1+ atoms. In the second Te+1.20- site, Te+1.20- is bonded in a 6-coordinate geometry to four Cs1+, one Hf4+, and one Cu1+ atom. In the third Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, one Cu1+, and two Te+1.20- atoms. There are one shorter (3.00 Å) and one longer (3.38 Å) Te–Te bond lengths. In the fourth Te+1.20- site, Te+1.20- is bonded in a 2-coordinate geometry to two Cs1+ and two Hf4+ atoms. In the fifth Te+1.20- site, Te+1.20- is bonded in a 2-coordinate geometry to one Cs1+, two Hf4+, and one Te+1.20- atom. In the sixth Te+1.20- site, Te+1.20- is bonded in a 3-coordinate geometry to two Cs1+, two Hf4+, and two Te+1.20- atoms. The Te–Te bond length is 3.04 Å. In the seventh Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+ and one Hf4+ atom. In the eighth Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, and one Te+1.20- atom. In the ninth Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to two Cs1+ and one Hf4+ atom. In the tenth Te+1.20- site, Te+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(InTe3)2 by Materials Project

Na5(InTe3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with four InTe4 tetrahedra, edges with three NaTe6 octahedra, edges with two InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Na–Te bond distances ranging from 3.20–3.56 Å. In the second Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with four InTe4 tetrahedra, edges with three NaTe6 octahedra, edges with two InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Na–Te bond distances ranging from 3.20–3.50 Å. In the third Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form distorted NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with five InTe4 tetrahedra, edges with three NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 18–81°. There are a spread of Na–Te bond distances ranging from 3.26–3.53 Å. In the fourth Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with five InTe4 tetrahedra, edges with three NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–81°. There are a spread of Na–Te bond distances ranging from 3.28–3.45 Å. In the fifth Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form distorted NaTe6 octahedra that share corners with twelve NaTe6 octahedra, edges with two equivalent NaTe6 octahedra, edges with four InTe4 tetrahedra, and faces with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 31–81°. There are a spread of Na–Te bond distances ranging from 3.17–3.39 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with ten NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with four NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 41–95°. There are a spread of In–Te bond distances ranging from 2.77–2.88 Å. In the second In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with eight NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with six NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of In–Te bond distances ranging from 2.78–2.88 Å. In the third In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with ten NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with four NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 41–97°. There are a spread of In–Te bond distances ranging from 2.76–2.88 Å. In the fourth In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with eight NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with six NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of In–Te bond distances ranging from 2.78–2.88 Å. There are ten inequivalent Te+1.83- sites. In the first Te+1.83- site, Te+1.83- is bonded in a 6-coordinate geometry to four Na1+ and two In3+ atoms. In the second Te+1.83- site, Te+1.83- is bonded in a 6-coordinate geometry to four Na1+ and two In3+ atoms. In the third Te+1.83- site, Te+1.83- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the fourth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the fifth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the sixth Te+1.83- site, Te+1.83- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the seventh Te+1.83- site, Te+1.83- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom. In the eighth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the ninth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the tenth Te+1.83- site, Te+1.83- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ti3Te11 by Materials Project

Rb3Ti3Te11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.73–4.26 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.80–4.26 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.78–4.42 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.80–2.89 Å. In the second Ti4+ site, Ti4+ is bonded to six Te+1.36- atoms to form distorted face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.66–2.93 Å. In the third Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.74–2.93 Å. There are eleven inequivalent Te+1.36- sites. In the first Te+1.36- site, Te+1.36- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and two Ti4+ atoms. In the second Te+1.36- site, Te+1.36- is bonded in a 8-coordinate geometry to four Rb1+ and two Ti4+ atoms. In the third Te+1.36- site, Te+1.36- is bonded in a 4-coordinate geometry to three Rb1+ and one Ti4+ atom. In the fourth Te+1.36- site, Te+1.36- is bonded in a 3-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the fifth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the sixth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Rb1+, two Ti4+, and one Te+1.36- atom. The Te–Te bond length is 2.85 Å. In the seventh Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Rb1+ and two Ti4+ atoms. In the eighth Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to four Rb1+ and two Ti4+ atoms. In the ninth Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to three Rb1+ and two Ti4+ atoms. In the tenth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Rb1+ and two Ti4+ atoms. In the eleventh Te+1.36- site, Te+1.36- is bonded in a 1-coordinate geometry to three Rb1+, one Ti4+, and one Te+1.36- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag10Te4Br3 by Materials Project

Ag10Te4Br3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eleven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Te+1.75- and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.86–3.13 Å. The Ag–Br bond length is 2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 3.01 Å. There are one shorter (2.81 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.92 Å) and one longer (3.63 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Te bond distances ranging from 2.81–3.20 Å. There are one shorter (2.79 Å) and one longer (3.67 Å) Ag–Br bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.95 Å. There are one shorter (2.88 Å) and one longer (2.95 Å) Ag–Te bond lengths. There are one shorter (2.76 Å) and one longer (2.78 Å) Ag–Br bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Te+1.75- and two Br1- atoms. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. There are one shorter (2.79 Å) and one longer (2.95 Å) Ag–Br bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.94 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.86 Å) and one longer (3.11 Å) Ag–Br bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.97 Å. There are one shorter (2.84 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.75 Å) and one longer (3.28 Å) Ag–Br bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight Ag1+ and two Te+1.75- atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Ag–Te bond lengths. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Te+1.75- and one Br1- atom. There are one shorter (2.80 Å) and one longer (2.89 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.87 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Te+1.75- and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.84–3.21 Å. The Ag–Br bond length is 2.93 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent Te+1.75- atoms. Both Ag–Te bond lengths are 2.83 Å. There are six inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Ag1+ and one Te+1.75- atom. The Te–Te bond length is 2.87 Å. In the fourth Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the sixth Te+1.75- site, Te+1.75- is bonded in a 9-coordinate geometry to seven Ag1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Cu(Te2O5)6 by Materials Project

Mn5Cu(Te2O5)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.25–2.52 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.25–2.52 Å. In the third Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.28–2.46 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.45 Å. In the fifth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.26–2.46 Å. In the sixth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.45 Å. In the seventh Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.26–2.46 Å. In the eighth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.45 Å. In the ninth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.25–2.52 Å. In the tenth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.25–2.52 Å. In the eleventh Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.28–2.46 Å. In the twelfth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.47 Å. In the thirteenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.52 Å. In the fourteenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.13 Å) and two longer (2.52 Å) Mn–O bond lengths. In the fifteenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.14 Å) and two longer (2.52 Å) Mn–O bond lengths. In the sixteenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.46 Å. In the seventeenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.46 Å. In the eighteenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.46 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.61 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.55 Å) Cu–O bond lengths. There are thirty-one inequivalent Te4+ sites. In the first 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 1.92–2.28 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 1.91–2.28 Å. In the third 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 1.92–2.28 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 1.92–2.29 Å. In the fifth 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 1.92–2.27 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 1.92–2.28 Å. In the seventh 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 1.91–2.26 Å. In the eighth 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 1.91–2.26 Å. In the ninth 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 1.91–2.27 Å. In the tenth 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 1.91–2.27 Å. In the eleventh 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 1.91–2.26 Å. In the twelfth 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 1.91–2.27 Å. In the thirteenth 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 1.91–2.27 Å. In the fourteenth 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 1.91–2.26 Å. In the fifteenth 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 1.91–2.27 Å. In the sixteenth 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 1.91–2.27 Å. In the seventeenth 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 1.91–2.27 Å. In the eighteenth 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 1.91–2.26 Å. In the nineteenth 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 1.91–2.27 Å. In the twentieth 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 1.91–2.27 Å. In the twenty-first 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 1.91–2.26 Å. In the twenty-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 1.91–2.28 Å. In the twenty-third 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 1.91–2.27 Å. In the twenty-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 1.91–2.27 Å. In the twenty-fifth 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 1.91–2.26 Å. In the twenty-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 1.91–2.26 Å. In the twenty-seventh 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 1.91–2.27 Å. In the twenty-eighth 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 1.91–2.28 Å. In the twenty-ninth 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 1.92–2.28 Å. In the thirtieth 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 1.92–2.29 Å. In the thirty-first 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 1.92–2.28 Å. There are one hundred and nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. The O–Cu bond length is 2.00 Å. The O–Te bond length is 1.92 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. The O–Te bond length is 1.92 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. There are one shorter (2.14 Å) and one longer (2.27 Å) O–Mn bond lengths. The O–Te bond length is 1.91 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. The O–Te bond length is 1.92 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. The O–Te bond length is 1.91 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. There are one shorter (2.14 Å) and one longer (2.27 Å) O–Mn bond lengths. The O–Te bond length is 1.91 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. The O–Cu bond length is 2.00 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. The O–Te bond length is 1.91 Å. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the twenty

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe8Cl6O6F31 by Materials Project

SbTe6(OF5)6Te2Cl6F crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SbTe6(OF5)6 cluster and one Te2Cl6F cluster. 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 39–40°. There is two shorter (1.99 Å) and four longer (2.00 Å) Sb–O bond length. There are three inequivalent Te+5.50+ sites. In the first Te+5.50+ site, Te+5.50+ 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 40°. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the second Te+5.50+ site, Te+5.50+ 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 39°. 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 third Te+5.50+ site, Te+5.50+ 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 40°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. 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 Te+5.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te+5.50+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the Te2Cl6F cluster, Te+5.50+ is bonded in a rectangular see-saw-like geometry to three Cl1- and one F1- atom. There are two shorter (2.31 Å) and one longer (2.35 Å) Te–Cl bond lengths. The Te–F bond length is 2.24 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te+5.50+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te+5.50+ atom. F1- is bonded in a linear geometry to two equivalent Te+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa(AgTe2)2 by Materials Project

KBa(AgTe2)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.60 Å) and four longer (3.74 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.60 Å) and four longer (3.74 Å) K–Te bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.54 Å) and four longer (3.64 Å) Ba–Te bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.54 Å) and four longer (3.64 Å) Ba–Te bond lengths. Ag2+ is bonded to four Te+1.75- atoms to form a mixture of edge and corner-sharing AgTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (3.01 Å) Ag–Te bond lengths. There are eight inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.25 Å. In the second Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ag2+ atoms. In the fourth Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ag2+ atoms. In the fifth Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.25 Å. In the sixth Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. In the seventh Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ag2+ atoms. All Te–Ag bond lengths are 2.86 Å. In the eighth Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ag2+ atoms. All Te–Ag bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLa2Ag3Te8 by Materials Project

KLa2Ag3Te8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one KLa2Ag3Te8 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of K–Te bond distances ranging from 3.57–3.81 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of La–Te bond distances ranging from 3.28–3.43 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of La–Te bond distances ranging from 3.28–3.41 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to six Ag1+ and four Te+1.25- atoms. There are two shorter (2.99 Å) and four longer (3.15 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.87–3.04 Å. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to six Ag1+ and four Te+1.25- atoms. Both Ag–Ag bond lengths are 3.00 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.04 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four equivalent Te+1.25- atoms. There are two shorter (3.14 Å) and two longer (3.15 Å) Ag–Te bond lengths. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Ag1+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te+1.25- atoms. All Te–Te bond lengths are 3.15 Å. In the third Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.25- atoms. All Te–Te bond lengths are 3.15 Å. In the fourth Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te+1.25- atoms. In the fifth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five La3+ atoms. In the seventh Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.25- atoms. In the eighth Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to eight Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTe4I by Materials Project

NbTe4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Nb–Te bond distances ranging from 2.83–2.97 Å. In the second Nb3+ site, Nb3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.96 Å. There are eight inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ and one Te+0.50- atom. The Te–Te bond length is 2.81 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Nb3+, one Te+0.50-, and one I1- atom. The Te–Te bond length is 2.85 Å. The Te–I bond length is 3.66 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 6-coordinate geometry to two Nb3+, one Te+0.50-, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.33–4.01 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+ and one I1- atom. The Te–I bond length is 3.27 Å. In the fifth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the sixth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the seventh Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+, one Te+0.50-, and one I1- atom. The Te–I bond length is 3.22 Å. In the eighth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+ and one I1- atom. The Te–I bond length is 3.27 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Te+0.50- atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four Te+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Te13 by Materials Project

Cs2Te13 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Te+0.15- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Te+0.15- atoms. There are a spread of Cs–Te bond distances ranging from 4.01–4.46 Å. There are seven inequivalent Te+0.15- sites. In the first Te+0.15- site, Te+0.15- is bonded in a 3-coordinate geometry to two Cs1+ and three Te+0.15- atoms. There are a spread of Te–Te bond distances ranging from 2.80–3.57 Å. In the second Te+0.15- site, Te+0.15- is bonded in a 5-coordinate geometry to one Cs1+ and four Te+0.15- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.51 Å. In the third Te+0.15- site, Te+0.15- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.15- atoms. There are a spread of Te–Te bond distances ranging from 2.86–3.62 Å. In the fourth Te+0.15- site, Te+0.15- is bonded in a 4-coordinate geometry to two Cs1+ and four Te+0.15- atoms. There are one shorter (2.98 Å) and one longer (3.66 Å) Te–Te bond lengths. In the fifth Te+0.15- site, Te+0.15- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.15- atoms. The Te–Te bond length is 2.83 Å. In the sixth Te+0.15- site, Te+0.15- is bonded in a 6-coordinate geometry to one Cs1+ and five Te+0.15- atoms. In the seventh Te+0.15- site, Te+0.15- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Te+0.15- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Zr3Te16 by Materials Project

Rb4Zr3Te16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.91–4.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.68–4.40 Å. There are two inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.14 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded in a distorted hexagonal bipyramidal geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.96–3.03 Å. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the second Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two Zr+3.33+ atoms. In the third Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to three Rb1+ and two Zr+3.33+ atoms. In the fifth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Rb1+ and one Zr+3.33+ atom. In the sixth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.82 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Rb1+, two Zr+3.33+, and two Te+0.88- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPr3Te8 by Materials Project

KPr3Te8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of K–Te bond distances ranging from 3.63–3.85 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Pr–Te bond distances ranging from 3.24–3.35 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Pr–Te bond distances ranging from 3.25–3.37 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of Pr–Te bond distances ranging from 3.26–3.45 Å. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two Pr3+, and four Te+1.25- atoms. There are a spread of Te–Te bond distances ranging from 3.02–3.29 Å. In the second Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent K1+, two Pr3+, and two equivalent Te+1.25- atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fourth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fifth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Pr3+, and three Te+1.25- atoms. There are one shorter (2.90 Å) and one longer (3.44 Å) Te–Te bond lengths. In the sixth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the seventh Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two equivalent Pr3+, and four Te+1.25- atoms. There are one shorter (2.90 Å) and one longer (3.43 Å) Te–Te bond lengths. In the eighth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Pr3+, and three Te+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Au2 by Materials Project

Au2Te3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with three AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with three AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Au–Te bond distances ranging from 2.70–3.33 Å. In the second Au3+ site, Au3+ is bonded to five Te2- atoms to form distorted AuTe5 square pyramids that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.67–3.30 Å. In the third Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with four AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Au–Te bond distances ranging from 2.72–3.38 Å. In the fourth Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with three AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Au–Te bond distances ranging from 2.74–3.21 Å. In the fifth Au3+ site, Au3+ is bonded to five Te2- atoms to form distorted AuTe5 square pyramids that share corners with two AuTe6 octahedra, corners with two AuTe5 square pyramids, edges with four AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Au–Te bond distances ranging from 2.72–3.26 Å. In the sixth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Au–Te bond distances ranging from 2.71–3.25 Å. In the seventh Au3+ site, Au3+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.88–3.10 Å. In the eighth Au3+ site, Au3+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.86–3.24 Å. In the ninth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Au–Te bond distances ranging from 2.78–2.96 Å. In the tenth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.67–3.21 Å. In the eleventh Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and edges with three AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Au–Te bond distances ranging from 2.79–2.91 Å. In the twelfth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and edges with three AuTe5 square pyramids. There are a spread of Au–Te bond distances ranging from 2.74–3.22 Å. In the thirteenth Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with two AuTe6 octahedra, corners with two AuTe5 square pyramids, and edges with six AuTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Au–Te bond distances ranging from 2.73–3.21 Å. In the fourteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Au–Te bond distances ranging from 2.73–3.06 Å. In the fifteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with four AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Au–Te bond distances ranging from 2.72–3.28 Å. In the sixteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with eight AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.73–3.14 Å. In the seventeenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Au–Te bond distances ranging from 2.73–3.18 Å. In the eighteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe5 square pyramids and edges with six AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.17 Å. In the nineteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Au–Te bond distances ranging from 2.73–3.10 Å. In the twentieth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and edges with three AuTe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Au–Te bond distances ranging from 2.72–3.22 Å. In the twenty-first Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Au–Te bond distances ranging from 2.77–3.17 Å. In the twenty-second Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Au–Te bond distances ranging from 2.75–3.01 Å. In the twenty-third Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.75–3.07 Å. In the twenty-fourth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Au–Te bond distances ranging from 2.81–3.19 Å. There are thirty-six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ and one Te2- atom. The Te–Te bond length is 3.09 Å. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ atoms. In the twelfth Te2- site, Te2- is bonded to six Au3+ atoms to form distorted TeAu6 octahedra that share edges with two TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the thirteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Au3+ atoms. In the sixteenth Te2- site, Te2- is bonded to five Au3+ atoms to form distorted TeAu5 square pyramids that share a cornercorner with one TeAu5 square pyramid and edges with two TeAu6 octahedra. In the seventeenth Te2- site, Te2- is bonded in a distorted water-like geometry to two Au3+ and one Te2- atom. The Te–Te bond length is 3.01 Å. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ and one Te2- atom. The Te–Te bond length is 3.23 Å. In the twentieth Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with two TeAu6 octahedra and edges with two TeAu5 square pyramids. In the twenty-first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ and one Te2- atom. The Te–Te bond length is 3.34 Å. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ and one Te2- atom. The Te–Te bond length is 3.23 Å. In the twenty-fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Au3+ and four Te2- atoms. The Te–Te bond length is 2.84 Å. In the twenty-fifth Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with three TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the twenty-sixth Te2- site, Te2- is bonded to five Au3+ atoms to form distorted TeAu5 square pyramids that share corners with two TeAu5 square pyramids and edges with two TeAu6 octahedra. In the twenty-seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au3+ and one Te2- atom. In the twenty-eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the twenty-ninth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Au3+ and two Te2- atoms. In the thirtieth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the thirty-first Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with three TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the thirty-second Te2- site, Te2- is bonded in a 2-coordin

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Te6O17 by Materials Project

Sr6Te6O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.58 Å. In the second 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 2.57–2.92 Å. In the third 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 2.42–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.08 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 2.44–2.95 Å. In the sixth 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 2.50–3.11 Å. In the seventh 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 2.47–2.86 Å. There are six inequivalent Te+3.67+ sites. In the first Te+3.67+ site, Te+3.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. In the second Te+3.67+ site, Te+3.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the third Te+3.67+ site, Te+3.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.92 Å) and one longer (1.96 Å) Te–O bond length. In the fourth Te+3.67+ site, Te+3.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the fifth Te+3.67+ site, Te+3.67+ is bonded in a distorted T-shaped 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 Te+3.67+ site, Te+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te+3.67+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te+3.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te+3.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Te+3.67+ atom. In the fifth O2- site, O2- is bonded to three Sr2+ and one Te+3.67+ atom to form distorted edge-sharing OSr3Te tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te+3.67+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te+3.67+ atom. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one Te+3.67+ atom to form distorted edge-sharing OSr3Te tetrahedra.

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