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DOE OSTI2020

Materials Data on Tl3SnSe4 by Materials Project

Tl3SnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.72 Å. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.24–3.61 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.99–3.64 Å. Sn3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl+1.67+ and one Sn3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl+1.67+ and one Sn3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tl+1.67+ and one Sn3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl+1.67+ and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(TlPb)3 by Materials Project

La2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Tl and six Pb atoms to form LaTl6Pb6 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with six equivalent LaTl6Pb6 cuboctahedra, and faces with six PbLa4Tl6Pb2 cuboctahedra. There are two shorter (3.46 Å) and four longer (3.51 Å) La–Tl bond lengths. There are two shorter (3.45 Å) and four longer (3.51 Å) La–Pb bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with sixteen PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent PbLa4Tl6Pb2 cuboctahedra, edges with twelve TlLa4Pb4 cuboctahedra, faces with two equivalent PbLa4Tl4Pb4 cuboctahedra, and faces with four equivalent TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. In the second Tl site, Tl is bonded to four equivalent La and eight Pb atoms to form TlLa4Pb8 cuboctahedra that share corners with twelve TlLa4Pb8 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb8 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.51 Å) Tl–Pb bond lengths. In the third Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with eight equivalent TlLa4Pb8 cuboctahedra, corners with eight equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, and faces with six TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent La, six Tl, and two equivalent Pb atoms to form distorted PbLa4Tl6Pb2 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent PbLa4Tl4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.47 Å. In the second Pb site, Pb is bonded to four equivalent La, four equivalent Tl, and four equivalent Pb atoms to form distorted PbLa4Tl4Pb4 cuboctahedra that share corners with four equivalent PbLa4Tl4Pb4 cuboctahedra, corners with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb4 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlTe by Materials Project

TlTe crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Tl–Te bond distances ranging from 3.49–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. There are five inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 10-coordinate geometry to eight Tl1+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.15 Å. In the second Te1- site, Te1- is bonded to four equivalent Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are a spread of Te–Te bond distances ranging from 3.01–3.28 Å. In the third Te1- site, Te1- is bonded to four Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are two shorter (3.04 Å) and two longer (3.15 Å) Te–Te bond lengths. In the fourth Te1- site, Te1- is bonded in a 9-coordinate geometry to eight Tl1+ and one Te1- atom. In the fifth Te1- site, Te1- is bonded in a 9-coordinate geometry to eight Tl1+ and one Te1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5TlSn3 by Materials Project

Na5TlSn3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.18–3.61 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to one Tl and four Sn atoms. The Na–Tl bond length is 3.34 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.71 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to two equivalent Tl and three Sn atoms. There are one shorter (3.23 Å) and one longer (3.40 Å) Na–Tl bond lengths. There are a spread of Na–Sn bond distances ranging from 3.17–3.39 Å. In the fourth Na site, Na is bonded in a 2-coordinate geometry to two equivalent Tl and five Sn atoms. There are one shorter (3.24 Å) and one longer (3.76 Å) Na–Tl bond lengths. There are a spread of Na–Sn bond distances ranging from 3.19–3.66 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to one Tl and five Sn atoms. The Na–Tl bond length is 3.24 Å. There are a spread of Na–Sn bond distances ranging from 3.26–3.69 Å. Tl is bonded in a 9-coordinate geometry to six Na and three Sn atoms. There are two shorter (3.18 Å) and one longer (3.21 Å) Tl–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms. The Sn–Sn bond length is 2.96 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Ag18Te11 by Materials Project

Tl4Ag18Te11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are twelve inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.04 Å. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.87–3.18 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. Both Ag–Ag bond lengths are 3.02 Å. The Ag–Tl bond length is 3.60 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are two shorter (2.96 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.15 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.02 Å. The Ag–Tl bond length is 3.56 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.16 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are two shorter (2.95 Å) and two longer (3.00 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are one shorter (2.95 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.54 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.20 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.04 Å. The Ag–Tl bond length is 3.55 Å. There are a spread of Ag–Te bond distances ranging from 2.87–3.19 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. Both Ag–Ag bond lengths are 3.03 Å. The Ag–Tl bond length is 3.58 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.16 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are two shorter (2.91 Å) and two longer (3.05 Å) Ag–Te bond lengths. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.08 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.05 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.89–3.06 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.91–3.06 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.57–3.61 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.61–3.79 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.61–3.78 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent Te2- atoms. All Tl–Te bond lengths are 3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are six shorter (3.69 Å) and two longer (3.70 Å) Tl–Te bond lengths. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the third Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to six Ag1+ and two Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the seventh Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and three Tl1+ atoms. In the eighth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the ninth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the tenth Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3In by Materials Project

Tl3In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted body-centered cubic geometry to six Tl and two equivalent In atoms. There are four shorter (3.45 Å) and two longer (3.50 Å) Tl–Tl bond lengths. Both Tl–In bond lengths are 3.25 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight Tl atoms. All Tl–Tl bond lengths are 3.45 Å. In is bonded in a distorted body-centered cubic geometry to four equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na4Tl13 by Materials Project

K6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. K is bonded in a 2-coordinate geometry to six equivalent Tl atoms. There are two shorter (3.78 Å) and four longer (4.04 Å) K–Tl bond lengths. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.23 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms. All Tl–Tl bond lengths are 3.31 Å. In the second Tl site, Tl is bonded in a 2-coordinate geometry to three equivalent K, two equivalent Na, and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Na4Tl13 by Materials Project

Rb6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to six equivalent Tl atoms. There are two shorter (3.88 Å) and four longer (4.12 Å) Rb–Tl bond lengths. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.28 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms. All Tl–Tl bond lengths are 3.32 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent Rb, two equivalent Na, and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Tl10Zn by Materials Project

K8ZnTl10 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.58–4.03 Å. Zn is bonded in a distorted q6 geometry to ten Tl atoms. There are two shorter (2.97 Å) and eight longer (2.98 Å) Zn–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to five equivalent K, one Zn, and three Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.19–3.32 Å. In the second Tl site, Tl is bonded in a distorted q6 geometry to four equivalent K, one Zn, and four equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Bi by Materials Project

Tl4Bi is beta-derived structured and 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 in a 12-coordinate geometry to nine Tl and three equivalent Bi atoms. There are six shorter (3.50 Å) and three longer (3.60 Å) Tl–Tl bond lengths. All Tl–Bi bond lengths are 3.59 Å. In the second Tl site, Tl is bonded to twelve Tl atoms to form TlTl12 cuboctahedra that share corners with three equivalent BiTl6Bi6 cuboctahedra, corners with six equivalent TlTl12 cuboctahedra, edges with three equivalent BiTl6Bi6 cuboctahedra, edges with twelve equivalent TlTl12 cuboctahedra, and faces with twelve equivalent TlTl12 cuboctahedra. There are six shorter (3.50 Å) and three longer (3.62 Å) Tl–Tl bond lengths. Bi is bonded to six equivalent Tl and six equivalent Bi atoms to form BiTl6Bi6 cuboctahedra that share corners with six equivalent TlTl12 cuboctahedra, corners with six equivalent BiTl6Bi6 cuboctahedra, edges with six equivalent TlTl12 cuboctahedra, edges with six equivalent BiTl6Bi6 cuboctahedra, and faces with six equivalent BiTl6Bi6 cuboctahedra. All Bi–Bi bond lengths are 3.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTl3 by Materials Project

MgTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Tl atoms to form MgTl12 cuboctahedra that share corners with four equivalent MgTl12 cuboctahedra, corners with eight equivalent TlMg4Tl8 cuboctahedra, edges with eight equivalent MgTl12 cuboctahedra, edges with sixteen equivalent TlMg4Tl8 cuboctahedra, faces with four equivalent MgTl12 cuboctahedra, and faces with fourteen TlMg4Tl8 cuboctahedra. There are four shorter (3.37 Å) and eight longer (3.47 Å) Mg–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Mg and eight equivalent Tl atoms to form distorted TlMg4Tl8 cuboctahedra that share corners with four equivalent TlMg4Tl8 cuboctahedra, corners with eight equivalent MgTl12 cuboctahedra, edges with twenty-four TlMg4Tl8 cuboctahedra, faces with six equivalent MgTl12 cuboctahedra, and faces with twelve TlMg4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent Mg and eight Tl atoms to form TlMg4Tl8 cuboctahedra that share corners with twelve equivalent TlMg4Tl8 cuboctahedra, edges with eight equivalent MgTl12 cuboctahedra, edges with sixteen TlMg4Tl8 cuboctahedra, faces with four equivalent MgTl12 cuboctahedra, and faces with fourteen TlMg4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Sn by Materials Project

(Tl)2Tl2Sn crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six Tl sheets oriented in the (0, 0, 1) direction and three Tl2Sn sheets oriented in the (0, 0, 1) direction. In each Tl sheet, Tl is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Tl–Tl bond lengths are 3.43 Å. In each Tl2Sn sheet, Tl is bonded in a 9-coordinate geometry to six equivalent Tl and three equivalent Sn atoms. All Tl–Tl bond lengths are 3.43 Å. All Tl–Sn bond lengths are 3.49 Å. Sn is bonded to six equivalent Tl and six equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing SnTl6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Na4Tl13 by Materials Project

Cs6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to eight equivalent Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.98–4.45 Å. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.33 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to four equivalent Cs, two equivalent Na, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.31–3.51 Å. In the second Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Tl5S4Cl9 by Materials Project

Nb2Tl5S4Cl9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Cl1- atoms. All Nb–S bond lengths are 2.52 Å. There are two shorter (2.55 Å) and two longer (2.63 Å) Nb–Cl bond lengths. There are two inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight Cl1- atoms. Both Tl–S bond lengths are 3.66 Å. There are a spread of Tl–Cl bond distances ranging from 3.17–3.65 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.20 Å) and two longer (3.61 Å) Tl–Cl bond lengths. S2- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and two equivalent Tl+1.40+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl+1.40+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Nb5+ and four Tl+1.40+ atoms. In the third Cl1- site, Cl1- is bonded to six Tl+1.40+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3H by Materials Project

(Tl)6H2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one Tl framework. In the Tl framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to eight Tl atoms. There are four shorter (3.29 Å) and four longer (3.41 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 8-coordinate geometry to eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Tl3O9 by Materials Project

Ca4Tl3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.81 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three TlO6 octahedra, edges with three equivalent TlO6 octahedra, and edges with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of Ca–O bond distances ranging from 2.27–2.43 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent TlO6 octahedra, and edges with five equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Tl–O bond distances ranging from 2.11–2.44 Å. In the second Tl site, 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 7°. There are two shorter (2.22 Å) and four longer (2.39 Å) Tl–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and three equivalent Tl atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with five equivalent OCa3Tl tetrahedra, corners with two equivalent OCa4Tl trigonal bipyramids, edges with three equivalent OCa2Tl4 octahedra, an edgeedge with one OCa3Tl tetrahedra, and edges with five OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the second O site, O is bonded to three equivalent Ca and two equivalent Tl atoms to form OCa3Tl2 square pyramids that share corners with two equivalent OCa3Tl2 square pyramids, corners with three equivalent OCa3Tl 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 three Ca and one Tl atom to form OCa3Tl tetrahedra that share corners with three equivalent OCa3Tl2 square pyramids, corners with two equivalent OCa3Tl tetrahedra, corners with nine OCa4Tl trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, and edges with two OCa4Tl trigonal bipyramids. In the fourth O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with four equivalent OCa3Tl2 square pyramids, corners with four equivalent OCa3Tl tetrahedra, corners with three OCa2Tl3 trigonal bipyramids, edges with three equivalent OCa3Tl2 square pyramids, an edgeedge with one OCa3Tl tetrahedra, and edges with three OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the fifth O site, O is bonded to two equivalent Ca and four equivalent Tl atoms to form OCa2Tl4 octahedra that share corners with eight OCa4Tl trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, edges with four equivalent OCa3Tl tetrahedra, and edges with six equivalent OCa2Tl3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3S by Materials Project

(Tl)3S crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one Tl framework. In the Tl framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to eight Tl atoms. There are four shorter (3.32 Å) and four longer (3.48 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 12-coordinate geometry to eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3AgI5 by Materials Project

AgTl3I5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ag2+ is bonded to six I1- atoms to form face-sharing AgI6 octahedra. There are three shorter (3.10 Å) and three longer (3.14 Å) Ag–I bond lengths. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the fifth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.14 Å. The I–Tl bond length is 3.63 Å. In the sixth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.14 Å. In the seventh I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. The I–Tl bond length is 3.63 Å. In the eighth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.91 Å. In the ninth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.91 Å. In the tenth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. In the eleventh I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. In the twelfth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.10 Å. The I–Tl bond length is 3.64 Å. In the thirteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Tl bond lengths are 3.64 Å. In the fourteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. In the fifteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.10 Å. In the sixteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. The I–Tl bond length is 3.63 Å.

36 MATERIALS SCIENCE↗