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NdTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Nd–Tl bond lengths are 3.39 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
NdTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.84 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.96–3.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one W6+, and one Tl1+ atom.
TlNd(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.51 Å. Tl1+ is bonded in a 3-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.60 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, two equivalent Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Tl1+, and one P5+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations