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DOE OSTI2020

Materials Data on Sm2Tl by Materials Project

Sm2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to eight Sm and six equivalent Tl atoms. There are two shorter (3.44 Å) and six longer (3.62 Å) Sm–Sm bond lengths. All Sm–Tl bond lengths are 3.62 Å. In the second Sm site, Sm is bonded to six equivalent Sm and five equivalent Tl atoms to form a mixture of distorted corner and face-sharing SmSm6Tl5 trigonal bipyramids. There are three shorter (3.19 Å) and two longer (3.44 Å) Sm–Tl bond lengths. Tl is bonded in a 11-coordinate geometry to eleven Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Hg2S3ClO12 by Materials Project

Hg2Tl3S3O12Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.21–2.54 Å. In the second Hg2+ site, Hg2+ is bonded to four O2- and one Cl1- atom to form distorted HgClO4 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.15–2.87 Å. The Hg–Cl bond length is 2.35 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Tl–O bond distances ranging from 2.90–3.57 Å. The Tl–Cl bond length is 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Tl–O bond distances ranging from 2.78–3.44 Å. The Tl–Cl bond length is 3.40 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.30 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, one Tl1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2OsCBr2OF3 by Materials Project

Os2Tl4COBr4F6CO crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four formaldehyde molecules and one Os2Tl4COBr4F6 sheet oriented in the (-1, 0, 2) direction. In the Os2Tl4COBr4F6 sheet, there are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded in a 5-coordinate geometry to two Br1- and three F1- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Os–Br bond lengths. There are two shorter (2.02 Å) and one longer (2.12 Å) Os–F bond lengths. In the second Os1+ site, Os1+ is bonded in a 5-coordinate geometry to two Br1- and three F1- atoms. Both Os–Br bond lengths are 2.48 Å. There are a spread of Os–F bond distances ranging from 2.02–2.10 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Tl–F bond distances ranging from 2.66–2.97 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.10 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two F1- atoms. Both Tl–F bond lengths are 2.91 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one O2- and four F1- atoms. The Tl–O bond length is 3.19 Å. There are a spread of Tl–F bond distances ranging from 2.67–2.98 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.18 Å. O2- is bonded in a distorted single-bond geometry to one Tl1+ and one C4+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Os1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Os1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Os1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Os1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Os1+ and three Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Os1+ and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and three Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and two equivalent Tl1+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Os1+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiTbTl2 by Materials Project

LiTbTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.19 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tb–Tl bond lengths are 3.19 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Tl by Materials Project

Yb2Tl is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Tl atoms to form a mixture of distorted edge and corner-sharing YbTl4 tetrahedra. There are a spread of Yb–Tl bond distances ranging from 3.19–3.28 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.37–3.69 Å. Tl is bonded in a 9-coordinate geometry to nine Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPd3 by Materials Project

Pd3Tl is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve equivalent PdTl4Pd8 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen equivalent 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 2.89 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 equivalent 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 2.89 Å. All Pd–Tl bond lengths are 2.90 Å. Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with twelve equivalent TlPd12 cuboctahedra, edges with twenty-four PdTl4Pd8 cuboctahedra, faces with six equivalent TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Ta(TlAs2)2 by Materials Project

Rb5Ta(TlAs2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one Tl1+ and five As3- atoms. The Rb–Tl bond length is 3.67 Å. There are one shorter (3.75 Å) and four longer (3.99 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.73 Å) and one longer (3.83 Å) Rb–Tl bond lengths. There are a spread of Rb–As bond distances ranging from 3.57–3.67 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two equivalent Tl1+ and five As3- atoms. There are one shorter (3.75 Å) and one longer (3.84 Å) Rb–Tl bond lengths. There are a spread of Rb–As bond distances ranging from 3.42–3.82 Å. Ta5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Ta–As bond distances ranging from 2.50–2.54 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five Rb1+ and two As3- atoms. There are one shorter (2.78 Å) and one longer (2.93 Å) Tl–As bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.86 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+, one Ta5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Rb1+, one Ta5+, and one Tl1+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+, one Ta5+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Tl by Materials Project

Gd2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to six equivalent Gd and five equivalent Tl atoms to form a mixture of distorted face and corner-sharing GdGd6Tl5 trigonal bipyramids. All Gd–Gd bond lengths are 3.59 Å. There are three shorter (3.16 Å) and two longer (3.41 Å) Gd–Tl bond lengths. In the second Gd site, Gd is bonded in a 6-coordinate geometry to eight Gd and six equivalent Tl atoms. Both Gd–Gd bond lengths are 3.41 Å. All Gd–Tl bond lengths are 3.59 Å. Tl is bonded in a 11-coordinate geometry to eleven Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCuIr by Materials Project

IrCuTl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Tl atoms. All Ir–Cu bond lengths are 2.68 Å. All Ir–Tl bond lengths are 2.68 Å. Cu is bonded to four equivalent Ir and six equivalent Tl atoms to form distorted CuTl6Ir4 tetrahedra that share corners with four equivalent TlCu6Ir4 tetrahedra, corners with six equivalent CuTl6Ir4 tetrahedra, edges with six equivalent TlCu6Ir4 tetrahedra, and faces with twelve equivalent CuTl6Ir4 tetrahedra. All Cu–Tl bond lengths are 3.10 Å. Tl is bonded to four equivalent Ir and six equivalent Cu atoms to form distorted TlCu6Ir4 tetrahedra that share corners with four equivalent CuTl6Ir4 tetrahedra, corners with six equivalent TlCu6Ir4 tetrahedra, edges with six equivalent CuTl6Ir4 tetrahedra, and faces with twelve equivalent TlCu6Ir4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiTl2W by Materials Project

TiWTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to six equivalent W and eight equivalent Tl atoms. All Ti–W bond lengths are 3.40 Å. All Ti–Tl bond lengths are 2.94 Å. W is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Tl atoms. All W–Tl bond lengths are 2.94 Å. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTl2W by Materials Project

ScWTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to six equivalent W and eight equivalent Tl atoms. All Sc–W bond lengths are 3.47 Å. All Sc–Tl bond lengths are 3.00 Å. W is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Tl atoms. All W–Tl bond lengths are 3.00 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTa2Tl by Materials Project

CaTa2Tl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to ten Ta and four equivalent Tl atoms. There are four shorter (3.04 Å) and six longer (3.51 Å) Ca–Ta bond lengths. All Ca–Tl bond lengths are 3.04 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to six equivalent Ca, four equivalent Ta, and four equivalent Tl atoms. All Ta–Ta bond lengths are 3.04 Å. All Ta–Tl bond lengths are 3.04 Å. In the second Ta site, Ta is bonded to four equivalent Ca and four equivalent Ta atoms to form distorted edge-sharing TaCa4Ta4 tetrahedra. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCoW by Materials Project

WCoTl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. W is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Tl atoms. All W–Co bond lengths are 2.67 Å. All W–Tl bond lengths are 2.67 Å. Co is bonded to four equivalent W and six equivalent Tl atoms to form distorted CoTl6W4 tetrahedra that share corners with four equivalent TlCo6W4 tetrahedra, corners with six equivalent CoTl6W4 tetrahedra, edges with six equivalent TlCo6W4 tetrahedra, and faces with twelve equivalent CoTl6W4 tetrahedra. All Co–Tl bond lengths are 3.09 Å. Tl is bonded to four equivalent W and six equivalent Co atoms to form distorted TlCo6W4 tetrahedra that share corners with four equivalent CoTl6W4 tetrahedra, corners with six equivalent TlCo6W4 tetrahedra, edges with six equivalent CoTl6W4 tetrahedra, and faces with twelve equivalent TlCo6W4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlZn2Tc by Materials Project

TcZn2Tl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tc is bonded in a distorted body-centered cubic geometry to ten Zn and four equivalent Tl atoms. There are four shorter (2.81 Å) and six longer (3.24 Å) Tc–Zn bond lengths. All Tc–Tl bond lengths are 2.81 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to six equivalent Tc, four equivalent Zn, and four equivalent Tl atoms. All Zn–Zn bond lengths are 2.81 Å. All Zn–Tl bond lengths are 2.81 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to four equivalent Tc and four equivalent Zn atoms. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Tc and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCoBi by Materials Project

CoTlBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Co is bonded to six equivalent Tl and four equivalent Bi atoms to form distorted CoTl6Bi4 tetrahedra that share corners with four equivalent TlCo6Bi4 tetrahedra, corners with six equivalent CoTl6Bi4 tetrahedra, edges with six equivalent TlCo6Bi4 tetrahedra, and faces with twelve equivalent CoTl6Bi4 tetrahedra. All Co–Tl bond lengths are 3.47 Å. All Co–Bi bond lengths are 3.01 Å. Tl is bonded to six equivalent Co and four equivalent Bi atoms to form distorted TlCo6Bi4 tetrahedra that share corners with four equivalent CoTl6Bi4 tetrahedra, corners with six equivalent TlCo6Bi4 tetrahedra, edges with six equivalent CoTl6Bi4 tetrahedra, and faces with twelve equivalent TlCo6Bi4 tetrahedra. All Tl–Bi bond lengths are 3.01 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTlPd by Materials Project

PrPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to two equivalent Pr, five Pd, and three equivalent Tl atoms. Both Pr–Pr bond lengths are 3.24 Å. There are four shorter (3.32 Å) and one longer (3.48 Å) Pr–Pd bond lengths. There are one shorter (3.02 Å) and two longer (3.17 Å) Pr–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Pr and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.73 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pr atoms. Tl is bonded in a 6-coordinate geometry to three equivalent Pr and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbYTl2 by Materials Project

TbYTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tb–Tl bond lengths are 3.30 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrYTl2 by Materials Project

PrYTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.35 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Y atoms.

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