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DOE OSTI2020

Materials Data on TlAgTe by Materials Project

AgTlTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 8-coordinate geometry to four equivalent Tl1+ and four equivalent Te2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.38–3.63 Å. There are a spread of Ag–Te bond distances ranging from 2.84–3.12 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+, two equivalent Tl1+, and six equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.85 Å. There are a spread of Tl–Te bond distances ranging from 3.51–3.68 Å. Te2- is bonded in a 10-coordinate geometry to four equivalent Ag1+ and six equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Tl4Se11 by Materials Project

Nb2Tl4Se11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.48–2.88 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.45–2.91 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to ten Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–4.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.09–4.02 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.47 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.92 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and three Tl1+ atoms. In the third Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.39 Å. In the fourth Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to two Nb5+, two equivalent Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.41 Å. In the fifth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.39 Å. In the sixth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, two Tl1+, and one Se+1.27- atom. In the seventh Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Nb5+, three Tl1+, and one Se+1.27- atom. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. In the ninth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 4-coordinate geometry to two Nb5+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTl2(MoO5)2 by Materials Project

Tl2UO2(MoO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.40 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. There are four 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 2.84–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.13 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.39 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.39 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Tl1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTl2Cr2O10 by Materials Project

UCr2Tl2O10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.49 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.63–1.70 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.34 Å. In the second 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 2.80–3.44 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.43 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.31 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Tl1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Cr6+, and one Tl1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Cr6+, and one Tl1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Tl1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Cr6+, and one Tl1+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Cr6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlFe(MoO4)2 by Materials Project

FeTl(MoO4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There is one shorter (1.75 Å) and three longer (1.82 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.04 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.41 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.41 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.70–3.41 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Fe3+, and two Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Fe3+, and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Fe3+, and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Fe3+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Fe3+, and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Fe3+, and two equivalent Tl1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Fe3+, and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Fe3+, and two equivalent Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Fe3+, and two Tl1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Fe3+, and two equivalent Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Fe3+, and two Tl1+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Fe3+, and one Tl1+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8(CdN14)3 by Materials Project

Tl8(CdN14)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six N+0.33- atoms to form a mixture of edge and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cd–N bond distances ranging from 2.37–2.43 Å. In the second Cd2+ site, Cd2+ is bonded to six N+0.33- atoms to form corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cd–N bond distances ranging from 2.36–2.50 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.94–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.84–3.11 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.87–3.48 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.85–3.41 Å. There are twenty-one inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent Cd2+, one Tl1+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the fourth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Tl1+ and two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the fifth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Cd2+, two Tl1+, and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Cd2+, one Tl1+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the eighth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to four Tl1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Tl1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the tenth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two Cd2+ and one N+0.33- atom. The N–N bond length is 1.21 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cd2+, two Tl1+, and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the thirteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Tl1+ and one N+0.33- atom. In the fourteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cd2+, two Tl1+, and one N+0.33- atom. In the fifteenth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to four Tl1+ and one N+0.33- atom. In the sixteenth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cd2+, two equivalent Tl1+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the seventeenth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. In the eighteenth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. In the nineteenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the twentieth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the twenty-first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Fe(CN)6 by Materials Project

Fe(Tl2(CN)3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two iron molecules and one Tl2(CN)3 framework. In the Tl2(CN)3 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.84–3.50 Å. In the second Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.91–3.18 Å. In the third Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.92–3.32 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Tl–N bond distances ranging from 2.83–3.61 Å. There are six inequivalent C+1.83+ sites. In the first C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the second C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the third C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fifth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the sixth C+1.83+ site, C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to four Tl1+ and one C+1.83+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlSnF3 by Materials Project

TlSnF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.75–3.02 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.73–3.28 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.31 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.01 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.32 Å. In the second Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.34 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.39 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.33 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Tl1+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Tl1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four Tl1+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Tl1+ and one Sn2+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Tl1+ and two equivalent Sn2+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Tl1+ and two Sn2+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlGaSe2 by Materials Project

TlGaSe2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.96 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.32–4.03 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.99 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.99 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ga–Se bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Ga–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Tl4O9 by Materials Project

Ca3Tl4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.87 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three TlO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of Ca–O bond distances ranging from 2.25–2.45 Å. There are four 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 CaO6 octahedra, corners with two equivalent TlO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. There are a spread of Tl–O bond distances ranging from 2.14–2.44 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of Tl–O bond distances ranging from 2.19–2.41 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with three TlO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of Tl–O bond distances ranging from 2.21–2.43 Å. In the fourth Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Tl–O bond distances ranging from 2.21–2.46 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and two Tl3+ atoms to form distorted OCa3Tl2 trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl3 square pyramids, corners with four OCa3Tl tetrahedra, corners with three OCa3Tl2 trigonal bipyramids, edges with three OCa2Tl3 square pyramids, an edgeedge with one OCa3Tl tetrahedra, and edges with three OCa3Tl2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the second O2- site, O2- is bonded to three Ca2+ and two Tl3+ atoms to form distorted OCa3Tl2 trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl3 square pyramids, corners with four OCa3Tl tetrahedra, corners with three OCa3Tl2 trigonal bipyramids, edges with three OCa2Tl3 square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with three OCa3Tl2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. In the third O2- site, O2- is bonded to two Ca2+ and three Tl3+ atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with five OCa3Tl tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with three equivalent OCa2Tl4 octahedra, an edgeedge with one OCa3Tl tetrahedra, and edges with five OCa3Tl2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the fourth O2- site, O2- is bonded to two Ca2+ and three Tl3+ atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with five OCa3Tl tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with three equivalent OCa2Tl4 octahedra, an edgeedge with one OCa2Tl2 tetrahedra, and edges with five OCa3Tl2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the fifth O2- site, O2- is bonded to two Ca2+ and four Tl3+ atoms to form OCa2Tl4 octahedra that share corners with eight OCa3Tl2 trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, edges with four OCa3Tl tetrahedra, and edges with six OCa2Tl3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Tl3+ atoms to form OCa2Tl3 square pyramids that share corners with two equivalent OCa2Tl3 square pyramids, corners with three OCa3Tl tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, edges with five OCa2Tl3 square pyramids, and edges with three OCa3Tl2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one Ca2+ and four Tl3+ atoms to form OCaTl4 square pyramids that share corners with two equivalent OCaTl4 square pyramids, corners with three OCa3Tl tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, edges with five OCa2Tl3 square pyramids, and edges with three OCa3Tl2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three Ca2+ and one Tl3+ atom to form OCa3Tl tetrahedra that share corners with three OCa2Tl3 square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with nine OCa3Tl2 trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, and edges with two OCa3Tl2 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and two Tl3+ atoms to form OCa2Tl2 tetrahedra that share corners with three OCa2Tl3 square pyramids, corners with two equivalent OCa3Tl tetrahedra, corners with nine OCa3Tl2 trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, and edges with two OCa3Tl2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4SiS4 by Materials Project

Tl4SiS4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first 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 2.93–3.67 Å. In the second 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 3.02–3.65 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 2.99–3.81 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.83 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.14 Å) and three longer (2.15 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTlO by Materials Project

NaTl3O2Na3TlO2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Na3TlO2 sheet oriented in the (0, 0, 1) direction and one NaTl3O2 sheet oriented in the (0, 0, 1) direction. In the Na3TlO2 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.26 Å) and one longer (2.29 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.36 Å) and one longer (2.38 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.31 Å) Na–O bond lengths. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.39 Å) and two longer (2.56 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Tl1+ atom to form edge-sharing ONa5Tl octahedra. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Tl1+ atoms to form distorted edge-sharing ONa4Tl2 octahedra. In the NaTl3O2 sheet, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Na–O bond lengths are 2.28 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.59 Å) and two longer (2.65 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.42 Å) and two longer (2.55 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and five Tl1+ atoms to form edge-sharing ONaTl5 octahedra. In the second O2- site, O2- is bonded to two equivalent Na1+ and four Tl1+ atoms to form edge-sharing ONa2Tl4 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4CaTl4(Cu3O10)2 by Materials Project

Ba4CaTl4(Cu3O10)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba4CaTl4(Cu3O10)2 sheet oriented in the (0, 0, 1) direction. there are four 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 2.58–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.39 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.86 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.86 Å. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.57 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.97 Å. In the fourth Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.98 Å. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the sixth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.98 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Tl–O bond distances ranging from 2.04–2.85 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Tl–O bond distances ranging from 2.04–2.85 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form distorted edge-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.03–2.85 Å. In the fourth 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 2.03–2.85 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Cu3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Tl3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Tl3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form distorted corner-sharing OBa2Cu2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and five Tl3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Cu3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Mo4(P2O11)2 by Materials Project

Mo4Tl3(P2O11)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.72–2.22 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.72–2.30 Å. In the third Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.13 Å. In the fourth Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.20 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.47 Å. In the second 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 2.92–3.40 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.10 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.11 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlP4(W5O17)4 by Materials Project

TlP4(W5O17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of W–O bond distances ranging from 1.90–1.99 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of W–O bond distances ranging from 1.85–2.10 Å. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the twelfth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the thirteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.90–1.99 Å. In the fourteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of W–O bond distances ranging from 1.91–2.01 Å. In the fifteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. In the sixteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the seventeenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of W–O bond distances ranging from 1.86–2.09 Å. In the eighteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of W–O bond distances ranging from 1.82–2.08 Å. In the twentieth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. Tl is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Tl–O bond lengths. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. All P–O bond lengths are 1.54 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to two W atoms. In the second O site, O is bonded in a linear geometry to two W atoms. In the third O site, O is bonded in a linear geometry to two W atoms. In the fourth O site, O is bonded in a linear geometry to two W atoms. In the fifth O site, O is bonded in a linear geometry to two W atoms. In the sixth O site, O is bonded in a linear geometry to two W atoms. In the seventh O site, O is bonded in a linear geometry to two W atoms. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded in a linear geometry to two W atoms. In the tenth O site, O is bonded in a linear geometry to two W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded in a linear geometry to two W atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fourteenth O site, O is bonded in a linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a linear geometry to two W atoms. In the seventeenth O site, O is bonded in a linear geometry to two W atoms. In the eighteenth O site, O is bonded in a linear geometry to two W atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the twentieth O site, O is bonded in a linear geometry to two W atoms. In the twenty-first O site, O is bonded in a linear geometry to two W atoms. In the twenty-second O site, O is bonded in a linear geometry to two W atoms. In the twenty-third O site, O is bonded in a linear geometry to one W and one P atom. In the twenty-fourth O site, O is bonded in a linear geometry to one W and one P atom. In the twenty-fifth O site, O is bonded in a distorted T-shaped geometry to one W, one Tl, and one P atom. In the twenty-sixth O site, O is bonded in a linear geometry to one W and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the twenty-ninth O site, O is bonded in a linear geometry to two W atoms. In the thirtieth O site, O is bonded in a linear geometry to two W atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the thirty-third O site, O is bonded in a linear geometry to two W atoms. In the thirty-fourth O site, O is bonded in a linear geometry to two W atoms. In the thirty-fifth O site, O is bonded in a linear geometry to two W atoms. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded in a linear geometry to one W and one P atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to one W and one P atom. In the thirty-ninth O site, O is bonded in a linear geometry to two W atoms. In the fortieth O site, O is bonded in a linear geometry to two W atoms. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one W and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the forty-third O site, O is bonded in a linear geometry to two W atoms. In the forty-fourth O site, O is bonded in a linear geometry to two W atoms. In the forty-fifth O site, O is bonded in a linear geometry to two W atoms. In the forty-sixth O site, O is bonded in a linear geometry to two W atoms. In the forty-seventh O site, O is bonded in a linear geometry to two W atoms. In the forty-eighth O site, O is bonded in a linear geometry to two W atoms. In the forty-ninth O site, O is bonded in a linear geometry to two W atoms. In the fiftieth O site, O is bonded in a linear geometry to two W atoms. In the fifty-first O site, O is bonded in a distorted linear geometry to one W and one P atom. In the fifty-second O site, O is bonded in a linear geometry to one W and one P atom. In the fifty-third O site, O is bonded in a 1-coordinate geometry to one W, one Tl, and one P atom. In the fifty-fourth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the fifty-fifth O site, O is bonded in a linear geometry to two W atoms. In the fifty-sixth O site, O is bonded in a linear geometry to two W atoms. In the fifty-seventh O site, O is bonded in a linear geometry to two W atoms. In the fifty-eighth O site, O is bonded in a linear geometry to two W atoms. In the fifty-ninth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the sixtieth O site, O is bonded in a linear geometry to two W atoms. In the sixty-first O site, O is bonded in a linear geometry to two W atoms. In the sixty-second O site, O is bonded in a linear geometry to two W atoms. In the sixty-third O site, O is bonded in a linear geometry to two W atoms. In the sixty-fourth O site, O is bonded in a linear geometry to two W atoms. In the sixty-fifth O site, O is bonded in a linear geometry to two W atoms. In the sixty-sixth O site, O is bonded in a linear geometry to two W atoms. In the sixty-seventh O site, O is bonded in a linear geometry to two W atoms. In the sixty-eighth O site, O is bonded in a linear geometry to two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3TlO5 by Materials Project

Ca3TlO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with three equivalent TlO6 octahedra, and edges with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–65°. There are a spread of Ca–O bond distances ranging from 2.21–2.43 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.31 Å) and four longer (2.55 Å) Ca–O bond lengths. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent CaO6 octahedra, edges with two equivalent TlO6 octahedra, and edges with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.20 Å) and four longer (2.40 Å) Tl–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl trigonal bipyramids that share corners with four equivalent OCa3Tl2 square pyramids, corners with four equivalent OCa4 tetrahedra, corners with three equivalent OCa4Tl trigonal bipyramids, edges with three equivalent OCa3Tl2 square pyramids, an edgeedge with one OCa4 tetrahedra, and edges with three equivalent OCa4Tl trigonal bipyramids. In the second O site, O is bonded to three equivalent Ca and two equivalent Tl atoms to form distorted OCa3Tl2 square pyramids that share corners with two equivalent OCa3Tl2 square pyramids, corners with three equivalent OCa4 tetrahedra, corners with four equivalent OCa4Tl trigonal bipyramids, edges with five equivalent OCa3Tl2 square pyramids, and edges with three equivalent OCa4Tl trigonal bipyramids. In the third O site, O is bonded to four Ca atoms to form OCa4 tetrahedra that share corners with six equivalent OCa3Tl2 square pyramids, corners with two equivalent OCa4 tetrahedra, corners with eight equivalent OCa4Tl trigonal bipyramids, and edges with two equivalent OCa4Tl trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlP(HO2)2 by Materials Project

TlH2PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.44 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.14 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.18 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.28 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBi(SO4)2 by Materials Project

TlBi(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.14–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.16–3.50 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.09–3.50 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 3.14–3.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share corners with four SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.47–2.51 Å. In the second Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share corners with four SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.44–2.60 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom.

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