Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Tl”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl6S by Materials Project

STl6 is Hg_xSn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one STl6 cluster. there are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.85 Å. In the third Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.86 Å. In the fourth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. In the fifth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.85 Å. In the sixth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. S is bonded in an octahedral geometry to six Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9NaTl13 by Materials Project

K9NaTl13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted hexagonal planar geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.44–3.49 Å. In the second K site, K is bonded in a 1-coordinate geometry to one Tl atom. The K–Tl bond length is 3.92 Å. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.26 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 2-coordinate geometry to two K, one Na, and one Tl atom. The Tl–Tl bond length is 3.38 Å. In the second Tl site, Tl is bonded in a cuboctahedral geometry to twelve Tl atoms. All Tl–Tl bond lengths are 3.28 Å. In the third Tl site, Tl is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Tl5 by Materials Project

Y3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.22–3.57 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.12–3.51 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six Y and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.18–3.32 Å. In the second Tl site, Tl is bonded in a 5-coordinate geometry to five Y and six Tl atoms. Both Tl–Tl bond lengths are 3.29 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Y and four Tl atoms. The Tl–Tl bond length is 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb16Tl16O53 by Materials Project

Nb16Tl16O53 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Nb–O bond distances ranging from 1.96–2.11 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tl–O bond distances ranging from 2.11–2.74 Å. In the second Tl site, Tl is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.86 Å. In the third Tl site, Tl is bonded in a 1-coordinate geometry to one O atom. The Tl–O bond length is 2.52 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Nb and one Tl atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb and one Tl atom. In the fourth O site, O is bonded to four Tl atoms to form corner-sharing OTl4 tetrahedra. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Nb and two Tl atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb and two equivalent Tl atoms. In the seventh O site, O is bonded to two equivalent Nb and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing ONb2Tl2 tetrahedra. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Nb and two equivalent Tl atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the tenth O site, O is bonded to two equivalent Nb and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing ONb2Tl2 tetrahedra. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Nb atoms. In the twelfth O site, O is bonded to four equivalent Tl atoms to form OTl4 tetrahedra that share corners with four equivalent OTl4 tetrahedra and edges with six ONb2Tl2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMgTl by Materials Project

MgGdTl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.01 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.00 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.01 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are a spread of Gd–Tl bond distances ranging from 3.27–3.30 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.27 Å) and four longer (3.29 Å) Gd–Tl bond lengths. In the third Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.27 Å) and four longer (3.28 Å) Gd–Tl bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to three Mg and six Gd atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three Mg and six Gd atoms. In the third Tl site, Tl is bonded in a 9-coordinate geometry to six Mg and three Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Tl11 by Materials Project

Rb8Tl11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.78–4.19 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to nine Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.98–4.33 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to six equivalent Rb and six Tl atoms. There are three shorter (3.25 Å) and three longer (3.53 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Rb and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.15–3.30 Å. In the third Tl site, Tl is bonded in a 2-coordinate geometry to four Rb and six Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Tl11 by Materials Project

K8Tl11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven Tl atoms. There are a spread of K–Tl bond distances ranging from 3.64–4.07 Å. In the second K site, K is bonded in a distorted trigonal non-coplanar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.83–4.16 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.15–3.29 Å. In the second Tl site, Tl is bonded in a 2-coordinate geometry to four K and six Tl atoms. Both Tl–Tl bond lengths are 3.51 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six equivalent K and six Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na15Tl18H by Materials Project

K6Na15Tl18H 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 3.89–4.12 Å. There are four shorter (3.76 Å) and two longer (3.82 Å) K–Tl bond lengths. There are three inequivalent Na sites. In the first Na site, Na is bonded to twelve equivalent Tl atoms to form corner-sharing NaTl12 cuboctahedra. All Na–Tl bond lengths are 3.25 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.35 Å) and three longer (3.38 Å) Na–Tl bond lengths. In the third Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent NaTl12 cuboctahedra, corners with two equivalent HTl6 octahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are two shorter (3.27 Å) and two longer (3.53 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Na and one H atom. The Tl–H bond length is 2.45 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, four Na, and five equivalent Tl atoms. There are one shorter (3.39 Å) and four longer (3.42 Å) Tl–Tl bond lengths. H is bonded to six equivalent Tl atoms to form HTl6 octahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg by Materials Project

Hg(Tl) crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six equivalent Tl atoms. All Hg–Tl bond lengths are 3.51 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Tl atoms. All Hg–Tl bond lengths are 3.51 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to six Tl atoms. All Hg–Tl bond lengths are 3.51 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six Hg and six equivalent Tl atoms to form a mixture of corner, edge, and face-sharing TlTl6Hg6 cuboctahedra. All Tl–Tl bond lengths are 3.45 Å. In the second Tl site, Tl is bonded to six Hg and ten equivalent Tl atoms to form TlTl10Hg6 cuboctahedra that share corners with twelve TlTl6Hg6 cuboctahedra, edges with sixteen TlTl6Hg6 cuboctahedra, and faces with sixteen equivalent TlTl10Hg6 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.45–6.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(TlSn)3 by Materials Project

Ce2(TlSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded to six Tl and six Sn atoms to form CeTl6Sn6 cuboctahedra that share corners with twelve equivalent CeTl6Sn6 cuboctahedra, edges with twelve TlCe4Tl4Sn4 cuboctahedra, faces with six equivalent CeTl6Sn6 cuboctahedra, and faces with six TlCe4Tl4Sn4 cuboctahedra. There are a spread of Ce–Tl bond distances ranging from 3.35–3.50 Å. There are two shorter (3.31 Å) and four longer (3.38 Å) Ce–Sn bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms to form TlCe4Tl4Sn4 cuboctahedra that share corners with four equivalent TlCe4Tl4Sn4 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, edges with eight equivalent TlCe4Sn8 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with eight TlCe4Tl4Sn4 cuboctahedra. All Tl–Tl bond lengths are 3.37 Å. All Tl–Sn bond lengths are 3.45 Å. In the second Tl site, Tl is bonded to four equivalent Ce and eight Sn atoms to form TlCe4Sn8 cuboctahedra that share corners with twelve TlCe4Sn8 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, edges with eight equivalent TlCe4Tl4Sn4 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with six TlCe4Sn8 cuboctahedra. There are four shorter (3.36 Å) and four longer (3.37 Å) Tl–Sn bond lengths. In the third Tl site, Tl is bonded to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms to form TlCe4Tl4Sn4 cuboctahedra that share corners with twelve TlCe4Sn8 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with ten TlCe4Tl4Sn4 cuboctahedra. All Tl–Sn bond lengths are 3.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, six Tl, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.40 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3S2O9 by Materials Project

Tl3S2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.55–2.88 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one O atom. The Tl–O bond length is 2.70 Å. In the third Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Tl–O bond distances ranging from 2.05–2.56 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two Tl and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Tl and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Tl and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Tl and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Tl and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Tl and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(TlIn)3 by Materials Project

Pr2(TlIn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr is bonded to six Tl and six In atoms to form PrTl6In6 cuboctahedra that share corners with twelve equivalent PrTl6In6 cuboctahedra, edges with twelve TlPr4Tl4In4 cuboctahedra, edges with twelve InPr4Tl6In2 cuboctahedra, faces with six equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with six InPr4Tl6In2 cuboctahedra. There are a spread of Pr–Tl bond distances ranging from 3.38–3.40 Å. There are two shorter (3.39 Å) and four longer (3.42 Å) Pr–In bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted TlPr4Tl4In4 cuboctahedra that share corners with four equivalent TlPr4Tl4In4 cuboctahedra, corners with eight equivalent InPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4In8 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six InPr4Tl6In2 cuboctahedra, and faces with eight TlPr4Tl4In4 cuboctahedra. All Tl–Tl bond lengths are 3.42 Å. All Tl–In bond lengths are 3.40 Å. In the second Tl site, Tl is bonded to four equivalent Pr and eight In atoms to form TlPr4In8 cuboctahedra that share corners with twelve TlPr4In8 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4In8 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.42 Å) Tl–In bond lengths. In the third Tl site, Tl is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted TlPr4Tl4In4 cuboctahedra that share corners with twelve TlPr4In8 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with sixteen InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with four equivalent InPr4Tl6In2 cuboctahedra, and faces with ten TlPr4Tl4In4 cuboctahedra. All Tl–In bond lengths are 3.41 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Pr, six Tl, and two equivalent In atoms to form distorted InPr4Tl6In2 cuboctahedra that share corners with twelve equivalent InPr4Tl6In2 cuboctahedra, edges with four equivalent InPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with twelve TlPr4Tl4In4 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra. Both In–In bond lengths are 3.36 Å. In the second In site, In is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted InPr4Tl4In4 cuboctahedra that share corners with four equivalent InPr4Tl4In4 cuboctahedra, corners with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Tl5 by Materials Project

Ca3Tl5 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 in a 9-coordinate geometry to nine Tl atoms. There are a spread of Ca–Tl bond distances ranging from 3.23–3.46 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Ca–Tl bond distances ranging from 3.35–3.53 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five Ca and four equivalent Tl atoms. There are two shorter (3.32 Å) and two longer (3.46 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Ca and four Tl atoms. Both Tl–Tl bond lengths are 3.25 Å. In the third Tl site, Tl is bonded in a 6-coordinate geometry to six Ca and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(TlSn)3 by Materials Project

La2(TlSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Tl and six Sn atoms to form LaTl6Sn6 cuboctahedra that share corners with twelve equivalent LaTl6Sn6 cuboctahedra, edges with twelve TlLa4Tl4Sn4 cuboctahedra, edges with twelve SnLa4Tl6Sn2 cuboctahedra, faces with six equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with six SnLa4Tl6Sn2 cuboctahedra. There are a spread of La–Tl bond distances ranging from 3.38–3.49 Å. There are two shorter (3.38 Å) and four longer (3.45 Å) La–Sn bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted TlLa4Tl4Sn4 cuboctahedra that share corners with four equivalent TlLa4Tl4Sn4 cuboctahedra, corners with eight equivalent SnLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Sn8 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six SnLa4Tl6Sn2 cuboctahedra, and faces with eight TlLa4Tl4Sn4 cuboctahedra. All Tl–Tl bond lengths are 3.45 Å. All Tl–Sn bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent La and eight Sn atoms to form TlLa4Sn8 cuboctahedra that share corners with twelve TlLa4Sn8 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Sn8 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.45 Å) Tl–Sn bond lengths. In the third Tl site, Tl is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted TlLa4Tl4Sn4 cuboctahedra that share corners with twelve TlLa4Sn8 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with sixteen SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with four equivalent SnLa4Tl6Sn2 cuboctahedra, and faces with ten TlLa4Tl4Sn4 cuboctahedra. All Tl–Sn bond lengths are 3.47 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent La, six Tl, and two equivalent Sn atoms to form distorted SnLa4Tl6Sn2 cuboctahedra that share corners with twelve equivalent SnLa4Tl6Sn2 cuboctahedra, edges with four equivalent SnLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with twelve TlLa4Tl4Sn4 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra. Both Sn–Sn bond lengths are 3.40 Å. In the second Sn site, Sn is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted SnLa4Tl4Sn4 cuboctahedra that share corners with four equivalent SnLa4Tl4Sn4 cuboctahedra, corners with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2(TlPb)3 by Materials Project

Ca2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ca is bonded to six Tl and six Pb atoms to form CaTl6Pb6 cuboctahedra that share corners with twelve equivalent CaTl6Pb6 cuboctahedra, edges with twelve TlCa4Tl4Pb4 cuboctahedra, faces with six equivalent CaTl6Pb6 cuboctahedra, and faces with six TlCa4Tl4Pb4 cuboctahedra. There are a spread of Ca–Tl bond distances ranging from 3.47–3.49 Å. There are four shorter (3.47 Å) and two longer (3.49 Å) Ca–Pb bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ca, four equivalent Tl, and four equivalent Pb atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with four equivalent TlCa4Tl4Pb4 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, edges with eight equivalent TlCa4Pb8 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with eight TlCa4Tl4Pb4 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. All Tl–Pb bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent Ca and eight Pb atoms to form TlCa4Pb8 cuboctahedra that share corners with twelve TlCa4Pb8 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, edges with eight equivalent TlCa4Tl4Pb4 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with six TlCa4Pb8 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.50 Å) Tl–Pb bond lengths. In the third Tl site, Tl is bonded to four equivalent Ca, four equivalent Tl, and four equivalent Pb atoms to form distorted TlCa4Tl4Pb4 cuboctahedra that share corners with twelve TlCa4Pb8 cuboctahedra, edges with eight equivalent CaTl6Pb6 cuboctahedra, faces with four equivalent CaTl6Pb6 cuboctahedra, and faces with ten TlCa4Tl4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.46 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ca and six Tl atoms. In the second Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent Tl atoms.

36 MATERIALS SCIENCE↗
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↗