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DOE OSTI2020

Materials Data on ThTl by Materials Project

ThTl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Th–Tl bond distances ranging from 3.35–3.44 Å. In the second Th site, Th is bonded to seven Tl atoms to form a mixture of distorted edge, face, and corner-sharing ThTl7 pentagonal bipyramids. There are a spread of Th–Tl bond distances ranging from 3.17–3.55 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Th–Tl bond distances ranging from 3.31–3.44 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six Th and four Tl atoms. There are two shorter (3.22 Å) and two longer (3.29 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Th atoms. In the third Tl site, Tl is bonded in a 7-coordinate geometry to seven Th and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tl(Cl3O)2 by Materials Project

K21Tl7(OCl7)6(O2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of sixteen water molecules and one K21Tl7(OCl7)6 framework. In the K21Tl7(OCl7)6 framework, there are four inequivalent K sites. In the first K site, K is bonded in an octahedral geometry to six O atoms. There are four shorter (2.85 Å) and two longer (2.98 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.73 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.59 Å. In the fourth K site, K is bonded in a 1-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.85 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.50 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.56 Å) and two longer (3.09 Å) Tl–Cl bond lengths. In the second Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.52 Å) and four longer (2.69 Å) Tl–Cl bond lengths. In the third Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.64 Å) and four longer (2.65 Å) Tl–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K atom. In the second O site, O is bonded in a trigonal planar geometry to three K atoms. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded to five K and one Tl atom to form distorted ClK5Tl octahedra that share corners with two equivalent ClK5Tl octahedra, corners with four equivalent ClK4Tl square pyramids, edges with two equivalent ClK4Tl square pyramids, faces with two equivalent ClK5Tl octahedra, and faces with two equivalent ClK4Tl square pyramids. The corner-sharing octahedra tilt angles range from 0–33°. In the second Cl site, Cl is bonded to four K and one Tl atom to form distorted ClK4Tl square pyramids that share corners with four equivalent ClK5Tl octahedra, a cornercorner with one ClK4Tl square pyramid, edges with two equivalent ClK5Tl octahedra, and edges with four ClK4Tl square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. In the third Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Tl atom. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Tl atom. In the fifth Cl site, Cl is bonded in a distorted single-bond geometry to one Tl atom. In the sixth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Tl atom. In the seventh Cl site, Cl is bonded to four K and one Tl atom to form distorted ClK4Tl square pyramids that share a cornercorner with one ClK4Tl square pyramid, edges with four equivalent ClK4Tl square pyramids, and faces with four equivalent ClK5Tl octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tl(Cl3O)2 by Materials Project

K21Tl7(OCl7)6(O2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules and one K21Tl7(OCl7)6 framework. In the K21Tl7(OCl7)6 framework, there are four inequivalent K sites. In the first K site, K is bonded in an octahedral geometry to six O atoms. There are two shorter (2.55 Å) and four longer (2.90 Å) K–O bond lengths. In the second K site, K is bonded to six Cl atoms to form distorted KCl6 pentagonal pyramids that share corners with four TlCl6 octahedra, corners with two equivalent KCl6 pentagonal pyramids, and an edgeedge with one TlCl6 octahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of K–Cl bond distances ranging from 3.06–3.37 Å. In the third K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.34 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.91 Å. There are a spread of K–Cl bond distances ranging from 3.18–3.59 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share edges with four equivalent KCl6 pentagonal pyramids. There are two shorter (2.40 Å) and four longer (2.79 Å) Tl–Cl bond lengths. In the second Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with four equivalent KCl6 pentagonal pyramids. There are two shorter (2.55 Å) and four longer (2.67 Å) Tl–Cl bond lengths. In the third Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with two equivalent KCl6 pentagonal pyramids. There are a spread of Tl–Cl bond distances ranging from 2.60–2.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K atom. In the second O site, O is bonded in a trigonal planar geometry to three K atoms. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Tl atom. In the second Cl site, Cl is bonded to four K and one Tl atom to form a mixture of distorted edge and corner-sharing ClK4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Tl atom. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Tl atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the sixth Cl site, Cl is bonded to four K and one Tl atom to form a mixture of edge and corner-sharing ClK4Tl trigonal bipyramids. In the seventh Cl site, Cl is bonded to four K and one Tl atom to form a mixture of edge and corner-sharing ClK4Tl square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn by Materials Project

TlIn1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Tl and six In atoms to form TlTl6In6 cuboctahedra that share corners with twelve TlTl6In6 cuboctahedra, edges with twelve TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent TlTl6In6 cuboctahedra, and faces with twelve InTl6In6 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. All Tl–In bond lengths are 3.43 Å. In the second Tl site, Tl is bonded to ten equivalent Tl and six In atoms to form TlTl10In6 cuboctahedra that share corners with ten InTl6In6 cuboctahedra, corners with twelve TlTl6In6 cuboctahedra, edges with eight InTl6In6 cuboctahedra, edges with sixteen TlTl6In6 cuboctahedra, faces with sixteen equivalent TlTl10In6 cuboctahedra, and faces with eighteen InTl6In6 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.47–6.93 Å. All Tl–In bond lengths are 3.43 Å. There are three inequivalent In sites. In the first In site, In is bonded to six equivalent Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with twelve InTl6In6 cuboctahedra, edges with twelve equivalent TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with twelve equivalent TlTl6In6 cuboctahedra. All In–In bond lengths are 3.47 Å. In the second In site, In is bonded to six Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with five equivalent TlTl10In6 cuboctahedra, corners with twelve InTl6In6 cuboctahedra, edges with ten TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with fifteen TlTl6In6 cuboctahedra. All In–Tl bond lengths are 3.43 Å. All In–In bond lengths are 3.47 Å. In the third In site, In is bonded to six Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with five equivalent TlTl10In6 cuboctahedra, corners with twelve InTl6In6 cuboctahedra, edges with ten TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with fifteen TlTl6In6 cuboctahedra. All In–In bond lengths are 3.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4S3 by Materials Project

Tl4S3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tl+1.50+ sites. In the first Tl+1.50+ site, Tl+1.50+ is bonded to four S2- atoms to form TlS4 tetrahedra that share corners with two equivalent TlS4 tetrahedra, corners with five equivalent TlS5 trigonal bipyramids, and an edgeedge with one TlS5 trigonal bipyramid. There are a spread of Tl–S bond distances ranging from 2.53–2.62 Å. In the second Tl+1.50+ site, Tl+1.50+ is bonded to five S2- atoms to form TlS5 trigonal bipyramids that share corners with five equivalent TlS4 tetrahedra, an edgeedge with one TlS4 tetrahedra, and edges with two equivalent TlS5 trigonal bipyramids. There are a spread of Tl–S bond distances ranging from 3.01–3.31 Å. In the third Tl+1.50+ site, Tl+1.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.40 Å. In the fourth Tl+1.50+ site, Tl+1.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tl+1.50+ atoms. In the second S2- site, S2- is bonded to six Tl+1.50+ atoms to form a mixture of distorted edge and corner-sharing STl6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third S2- site, S2- is bonded to six Tl+1.50+ atoms to form distorted edge-sharing STl6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4O3 by Materials Project

Tl4O3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Tl4O3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Tl+1.50+ sites. In the first Tl+1.50+ site, Tl+1.50+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.26–2.42 Å. In the second Tl+1.50+ site, Tl+1.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.43–3.21 Å. In the third Tl+1.50+ site, Tl+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.56 Å) and one longer (2.58 Å) Tl–O bond lengths. In the fourth Tl+1.50+ site, Tl+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.53 Å) and one longer (2.73 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to six Tl+1.50+ atoms. In the second O2- site, O2- is bonded to five Tl+1.50+ atoms to form OTl5 square pyramids that share a cornercorner with one OTl6 octahedra, edges with two equivalent OTl6 octahedra, and edges with two equivalent OTl5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded to six Tl+1.50+ atoms to form OTl6 octahedra that share a cornercorner with one OTl5 square pyramid, edges with four equivalent OTl6 octahedra, and edges with two equivalent OTl5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Tl3N2 by Materials Project

Ca7Tl3N2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to four Tl and two equivalent N atoms. There are two shorter (3.49 Å) and two longer (3.60 Å) Ca–Tl bond lengths. Both Ca–N bond lengths are 2.48 Å. In the second Ca site, Ca is bonded in a single-bond geometry to six equivalent Tl and one N atom. There are two shorter (3.43 Å) and four longer (3.49 Å) Ca–Tl bond lengths. The Ca–N bond length is 2.33 Å. In the third Ca site, Ca is bonded in a linear geometry to four equivalent Tl and two equivalent N atoms. All Ca–Tl bond lengths are 3.48 Å. Both Ca–N bond lengths are 2.56 Å. In the fourth Ca site, Ca is bonded in a linear geometry to four Tl and two equivalent N atoms. There are two shorter (3.50 Å) and two longer (3.65 Å) Ca–Tl bond lengths. Both Ca–N bond lengths are 2.45 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Ca atoms to form TlCa12 cuboctahedra that share corners with twelve TlCa12 cuboctahedra, faces with six TlCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. In the second Tl site, Tl is bonded to ten Ca and two equivalent Tl atoms to form distorted TlCa10Tl2 cuboctahedra that share corners with eight TlCa12 cuboctahedra, corners with two equivalent NCa6 octahedra, edges with four equivalent TlCa10Tl2 cuboctahedra, faces with seven TlCa12 cuboctahedra, and faces with four equivalent NCa6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Tl–Tl bond lengths are 3.29 Å. N is bonded to six Ca atoms to form NCa6 octahedra that share corners with two equivalent TlCa10Tl2 cuboctahedra, corners with five equivalent NCa6 octahedra, and faces with eight TlCa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4SnSe3 by Materials Project

Tl4SnSe3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two Tl4SnSe3 sheets oriented in the (0, 0, 1) direction. In one of the Tl4SnSe3 sheets, there are twelve inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.17–3.40 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.71 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.74 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.74 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–3.67 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.09–3.64 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–3.50 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.47 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.35 Å. In the tenth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.45 Å. In the eleventh Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.36 Å. In the twelfth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.30 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.75–2.85 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.78 Å) and two longer (2.86 Å) Sn–Se bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.71–2.78 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tl1+ and one Sn2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted octahedral geometry to five Tl1+ and one Sn2+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn2+ atom. In the seventh Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sn2+ atom. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the ninth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In one of the Tl4SnSe3 sheets, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.41 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.64 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.06–3.71 Å. Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.74 Å) and two longer (2.86 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn2+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(IO3)3 by Materials Project

Tl2(O3I)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Tl2(O3I)3 ribbon oriented in the (-1, 1, 0) direction. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Tl–O bond lengths. In the second Tl site, Tl is bonded in a distorted single-bond geometry to one O atom. The Tl–O bond length is 2.77 Å. In the third Tl site, Tl is bonded in an octahedral geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.34 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Tl and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one Tl and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a single-bond geometry to one Tl and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one I atom. The O–I bond length is 1.88 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one I atom. The O–I bond length is 1.89 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Tl and one I atom. The O–I bond length is 1.88 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na14Tl18Zn by Materials Project

K6Na14ZnTl18 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.08 Å. There are a spread of K–Na bond distances ranging from 3.84–4.11 Å. There are four shorter (3.76 Å) and two longer (3.81 Å) K–Tl bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.34 Å) and three longer (3.36 Å) Na–Tl bond lengths. In the second Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent ZnTl12 cuboctahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. There are two shorter (3.29 Å) and two longer (3.54 Å) Na–Tl bond lengths. Zn is bonded to twelve equivalent Tl atoms to form ZnTl12 cuboctahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra. All Zn–Tl bond lengths are 3.20 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six Na atoms. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three Na, one Zn, and five equivalent Tl atoms. There are one shorter (3.33 Å) and four longer (3.37 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Ag3(PS3)4 by Materials Project

Ag3Tl5(PS3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.56 Å) and two longer (2.60 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.82 Å. There are three inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.60 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.16–3.73 Å. In the third Tl+1.40+ site, Tl+1.40+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.31 Å) and two longer (3.73 Å) Tl–S bond lengths. There are two inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. In the second P+3.50+ site, P+3.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, three Tl+1.40+, and one P+3.50+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, three Tl+1.40+, and one P+3.50+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Tl+1.40+ and one P+3.50+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ag1+, three Tl+1.40+, and one P+3.50+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two Tl+1.40+, and one P+3.50+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, three Tl+1.40+, and one P+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na14MgTl18 by Materials Project

K6Na14MgTl18 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.06 Å. There are a spread of K–Na bond distances ranging from 3.85–4.11 Å. There are four shorter (3.75 Å) and two longer (3.81 Å) K–Tl bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. All Na–Tl bond lengths are 3.35 Å. In the second Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent MgTl12 cuboctahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. There are two shorter (3.27 Å) and two longer (3.54 Å) Na–Tl bond lengths. Mg is bonded to twelve equivalent Tl atoms to form MgTl12 cuboctahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra. All Mg–Tl bond lengths are 3.21 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six Na atoms. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three Na, one Mg, and five equivalent Tl atoms. There are one shorter (3.34 Å) and four longer (3.39 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na14Tl18Hg by Materials Project

K6Na14HgTl18 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.08 Å. There are a spread of K–Na bond distances ranging from 3.87–4.13 Å. There are four shorter (3.76 Å) and two longer (3.82 Å) K–Tl bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.36 Å) and three longer (3.37 Å) Na–Tl bond lengths. In the second Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent HgTl12 cuboctahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. There are two shorter (3.28 Å) and two longer (3.56 Å) Na–Tl bond lengths. Hg is bonded to twelve equivalent Tl atoms to form HgTl12 cuboctahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra. All Hg–Tl bond lengths are 3.24 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six Na atoms. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three Na, one Hg, and five equivalent Tl atoms. There are one shorter (3.38 Å) and four longer (3.42 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl9Pd13 by Materials Project

Pd13Tl9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to six equivalent Pd and eight Tl atoms. All Pd–Pd bond lengths are 2.91 Å. There are two shorter (2.89 Å) and six longer (3.37 Å) Pd–Tl bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Tl atoms. There are four shorter (2.85 Å) and two longer (3.02 Å) Pd–Tl bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Tl atoms. There are four shorter (2.87 Å) and two longer (3.01 Å) Pd–Tl bond lengths. In the fourth Pd site, Pd is bonded in a 6-coordinate geometry to one Pd and six Tl atoms. There are a spread of Pd–Tl bond distances ranging from 2.76–2.97 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Tl site, Tl is bonded in a 8-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8Tl8O by Materials Project

Cs8Tl8O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Tl atoms. There are three shorter (3.94 Å) and three longer (4.02 Å) Cs–Tl bond lengths. In the second Cs site, Cs is bonded in a single-bond geometry to five Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 4.00–4.42 Å. The Cs–O bond length is 2.95 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Cs and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.24 Å. In the second Tl site, Tl is bonded in a 10-coordinate geometry to five Cs and five Tl atoms. There are two shorter (3.23 Å) and two longer (3.34 Å) Tl–Tl bond lengths. O is bonded in an octahedral geometry to six equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTl by Materials Project

KTl crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent Tl atoms. There are two shorter (3.75 Å) and two longer (3.81 Å) K–Tl bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.71–3.93 Å. In the third K site, K is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.70–4.06 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to four K and four equivalent Tl atoms. There are two shorter (3.15 Å) and two longer (3.17 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 8-coordinate geometry to six K and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Pd15Pb by Materials Project

Pd15Tl4Pb is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with twelve PdPd8Pb4 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen equivalent PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Pb bond lengths are 2.90 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdPd8Pb4 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdPd8Pb4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.91 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.90 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd8 cuboctahedra, edges with eight TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. In the fourth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdPd8Pb4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdPd8Pb4 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. Both Pd–Tl bond lengths are 2.91 Å. Both Pd–Pb bond lengths are 2.90 Å. In the fifth Pd site, Pd is bonded to eight Pd and four Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with eight TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. In the sixth Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd8 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight TlPd12 cuboctahedra, edges with twenty-four PdTl2Pd8Pb2 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra. In the second Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with twelve TlPd12 cuboctahedra, edges with twenty-four PdTl4Pd8 cuboctahedra, faces with six TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent TlPd12 cuboctahedra, edges with twenty-four PdTl2Pd8Pb2 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with twelve PdTl2Pd8Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTl by Materials Project

NaTl crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.35–3.75 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.28–3.33 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.32–3.47 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six Na and four equivalent Tl atoms. All Tl–Tl bond lengths are 3.27 Å. In the second Tl site, Tl is bonded in a 6-coordinate geometry to six Na and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗