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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlIn(MoO4)2 by Materials Project

TlIn(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.37 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Tl1+, and one In3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, two equivalent Tl1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, two equivalent Tl1+, and one In3+ 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 TlIn(PS3)2 by Materials Project

TlIn(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–4.05 Å. In1+ is bonded in a square pyramidal geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.56–2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.08 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, one In1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one In1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one In1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one In1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+, one In1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn(PSe3)2 by Materials Project

TlInP2Se6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–4.14 Å. In1+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.88 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Tl1+, one In1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl1+, one In1+, and one P5+ atom.

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↗