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DOE OSTI2020

Materials Data on Ba6Ca6Tl5Cu9O29 by Materials Project

Ba6Ca6Cu9Tl5O29 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.55 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.59 Å) Ca–O bond lengths. There are five inequivalent Cu+2.11+ sites. In the first Cu+2.11+ site, Cu+2.11+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.72 Å) Cu–O bond lengths. In the second Cu+2.11+ site, Cu+2.11+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the third Cu+2.11+ site, Cu+2.11+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.73 Å) Cu–O bond lengths. In the fourth Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and one longer (2.69 Å) Cu–O bond lengths. In the fifth Cu+2.11+ site, Cu+2.11+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.04–2.75 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.03–2.75 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.74 Å) Tl–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.11+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.11+ atoms to form distorted OCa4Cu2 octahedra that share corners with eight OBa2Ca2Cu2 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.11+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.11+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.11+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and five Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.11+, and one Tl3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu+2.11+, and one Tl3+ atom. In the ninth O2- site, O2- is bonded to one Ba2+ and five Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. In the tenth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+2.11+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4TlBiPb2O9 by Materials Project

Ba4TlPb2BiO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (2.72 Å) and two longer (2.73 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.34 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.81 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four O2- atoms. There are two shorter (2.72 Å) and two longer (2.80 Å) Ba–O bond lengths. Tl1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Tl–O bond lengths. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Pb–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–O bond distances ranging from 2.04–2.21 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–O bond distances ranging from 2.04–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Tl1+, and one Pb3+ atom. The O–Tl bond length is 2.20 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pb3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Pb3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Tl1+, and one Pb3+ atom. The O–Tl bond length is 2.19 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Pb3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Tl1+, and one Pb3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Tl1+, and one Pb3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pb3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(V3S4)8 by Materials Project

Tl3(V3S4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent V+2.54+ sites. In the first V+2.54+ site, V+2.54+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.29–2.37 Å. In the second V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.20–2.38 Å. In the third V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with three VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of V–S bond distances ranging from 2.36–2.61 Å. In the fourth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of V–S bond distances ranging from 2.27–2.48 Å. In the fifth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three VS6 octahedra, corners with three VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of V–S bond distances ranging from 2.37–2.64 Å. In the sixth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.26–2.96 Å. In the seventh V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with four VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of V–S bond distances ranging from 2.37–2.58 Å. In the eighth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with five VS6 octahedra, corners with three VS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of V–S bond distances ranging from 2.26–2.43 Å. In the ninth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, edges with two VS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. In the tenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with three VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–S bond distances ranging from 2.31–2.41 Å. In the eleventh V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with three VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with two VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of V–S bond distances ranging from 2.31–2.57 Å. In the twelfth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with four VS5 trigonal bipyramids, edges with two VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of V–S bond distances ranging from 2.25–2.49 Å. In the thirteenth V+2.54+ site, V+2.54+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.24–2.47 Å. In the fourteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, edges with two VS5 trigonal bipyramids, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of V–S bond distances ranging from 2.44–2.67 Å. In the fifteenth V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.33–2.43 Å. In the sixteenth V+2.54+ site, V+2.54+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.31–2.49 Å. In the seventeenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form a mixture of face and corner-sharing VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of V–S bond distances ranging from 2.30–2.45 Å. In the eighteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of V–S bond distances ranging from 2.27–2.81 Å. In the nineteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of V–S bond distances ranging from 2.36–3.05 Å. In the twentieth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with five VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with two VS5 trigonal bipyramids, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of V–S bond distances ranging from 2.34–2.57 Å. In the twenty-first V+2.54+ site, V+2.54+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.36–2.66 Å. In the twenty-second V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of V–S bond distances ranging from 2.37–2.90 Å. In the twenty-third V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.27–2.50 Å. In the twenty-fourth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two VS6 octahedra, corners with three VS5 trigonal bipyramids, and faces with three VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–S bond distances ranging from 2.35–2.59 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.79–3.23 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.37 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.88–3.26 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal planar geometry to five V+2.54+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four V+2.54+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.54+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to three V+2.54+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-second S2- site, S2- is bonded in a 2-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four V+2.54+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the thirty-first S2- site, S2- is bonded in a 2-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the thirty-second S2- site, S2- is bonded in a distorted pentagonal planar geometry to five V+2.54+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Tl by Materials Project

Pr3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Tl atoms to form distorted PrPr8Tl4 cuboctahedra that share corners with twelve equivalent PrPr8Tl4 cuboctahedra, edges with eight equivalent TlPr12 cuboctahedra, edges with sixteen equivalent PrPr8Tl4 cuboctahedra, faces with four equivalent TlPr12 cuboctahedra, and faces with fourteen equivalent PrPr8Tl4 cuboctahedra. All Pr–Pr bond lengths are 3.56 Å. All Pr–Tl bond lengths are 3.56 Å. Tl is bonded to twelve equivalent Pr atoms to form TlPr12 cuboctahedra that share corners with twelve equivalent TlPr12 cuboctahedra, edges with twenty-four equivalent PrPr8Tl4 cuboctahedra, faces with six equivalent TlPr12 cuboctahedra, and faces with twelve equivalent PrPr8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Tl10Mo12PbO48 by Materials Project

Hf3Mo12Tl10PbO48 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.09 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.10 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.82 Å) and three longer (3.06 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.52 Å. Pb2+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Pb–O bond lengths are 2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and two Tl1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two equivalent Tl1+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3TlC by Materials Project

Pr3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Pr3Tl framework. In the Pr3Tl framework, Pr is bonded in a linear geometry to two equivalent Tl atoms. Both Pr–Tl bond lengths are 2.94 Å. Tl is bonded to six equivalent Pr atoms to form corner-sharing TlPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Au by Materials Project

AuTl2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au is bonded to two equivalent Au and four equivalent Tl atoms to form distorted corner-sharing AuTl4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Au–Au bond lengths are 2.75 Å. All Au–Tl bond lengths are 2.97 Å. Tl is bonded in a distorted bent 150 degrees geometry to two equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Tl2O5 by Materials Project

Sr2Tl2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three TlO6 octahedra, corners with four equivalent SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of Sr–O bond distances ranging from 2.41–2.61 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO6 octahedra, corners with five TlO6 octahedra, edges with two equivalent SrO6 octahedra, edges with four TlO6 octahedra, and faces with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–73°. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with two equivalent TlO6 octahedra, corners with three equivalent SrO7 pentagonal bipyramids, edges with three equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Tl–O bond distances ranging from 2.10–2.56 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with four equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Tl–O bond distances ranging from 2.15–2.52 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent SrO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with six TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Tl–O bond distances ranging from 2.19–2.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Tl3+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Tl3+ atom to form distorted OSr3Tl tetrahedra that share a cornercorner with one OSr3Tl3 octahedra, corners with three equivalent OSrTl4 square pyramids, corners with two equivalent OSr3Tl tetrahedra, and edges with two equivalent OSr3Tl3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to three Sr2+ and three Tl3+ atoms to form OSr3Tl3 octahedra that share corners with two equivalent OSr3Tl3 octahedra, a cornercorner with one OSr3Tl tetrahedra, an edgeedge with one OSr3Tl3 octahedra, edges with four equivalent OSrTl4 square pyramids, and edges with two equivalent OSr3Tl tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Tl3+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and four Tl3+ atoms to form OSrTl4 square pyramids that share corners with two equivalent OSrTl4 square pyramids, corners with three equivalent OSr3Tl tetrahedra, edges with four equivalent OSr3Tl3 octahedra, and an edgeedge with one OSrTl4 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTl2O4 by Materials Project

Tl2BaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Ba–O bond lengths are 2.62 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of face and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Tl–O bond distances ranging from 2.21–2.45 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–O bond distances ranging from 2.23–2.43 Å. In the third Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.19–2.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tl3+ atoms to form distorted OTl4 trigonal pyramids that share corners with four equivalent OBaTl3 tetrahedra and edges with two equivalent OTl4 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tl3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tl3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and three Tl3+ atoms to form distorted corner-sharing OBaTl3 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tl3+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3SbS4 by Materials Project

Tl3SbS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.46 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.36–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgTl by Materials Project

MgPr2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. All Mg–Pr bond lengths are 3.40 Å. Pr is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Pr–Tl bond lengths are 3.40 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2TlCd by Materials Project

Pr2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Pr–Cd bond lengths are 3.40 Å. All Pr–Tl bond lengths are 3.40 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2TlPb by Materials Project

Ca2TlPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Pb atoms. All Ca–Tl bond lengths are 3.40 Å. All Ca–Pb bond lengths are 3.40 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2TlCd by Materials Project

Er2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Er–Cd bond lengths are 3.24 Å. All Er–Tl bond lengths are 3.24 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2MgTl by Materials Project

Ca2MgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Ca–Mg bond lengths are 3.38 Å. All Ca–Tl bond lengths are 3.38 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2TlCd by Materials Project

Sc2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Sc–Cd bond lengths are 3.09 Å. All Sc–Tl bond lengths are 3.09 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2TlAg by Materials Project

Ho2AgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Tl atoms. All Ho–Ag bond lengths are 3.21 Å. All Ho–Tl bond lengths are 3.21 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2TlCd by Materials Project

Ho2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Ho–Cd bond lengths are 3.25 Å. All Ho–Tl bond lengths are 3.25 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.

36 MATERIALS SCIENCE↗