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DOE OSTI2020

Materials Data on PrI3O10 by Materials Project

PrO10I3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.61 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.86 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Pr and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.39 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrV2IO9 by Materials Project

PrV2O9I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.72 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.96 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one V5+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdI3O10 by Materials Project

NdO10I3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.60 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Nd and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.39 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrH(IO3)2 by Materials Project

SrH(O3I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to one H and eight O atoms. The Sr–H bond length is 2.79 Å. There are a spread of Sr–O bond distances ranging from 2.57–3.16 Å. H is bonded in a single-bond geometry to one Sr atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.84 Å. I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm2(GePt3)3 by Materials Project

Tm2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Tm–Pt bond distances ranging from 2.96–3.20 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Tm3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.71 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and two Ge4+ atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Tm3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.73 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.47 Å. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.61–2.93 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Eu(In4Ir)2 by Materials Project

Eu(IrIn4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Eu is bonded in a 10-coordinate geometry to thirteen In atoms. There are a spread of Eu–In bond distances ranging from 3.47–3.88 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.69–2.97 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.72–3.02 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to four equivalent Ir atoms. In the second In site, In is bonded in a linear geometry to two equivalent Eu, two equivalent Ir, and four equivalent In atoms. All In–In bond lengths are 3.17 Å. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Eu, two equivalent Ir, and eight In atoms. There are a spread of In–In bond distances ranging from 3.22–3.38 Å. In the fourth In site, In is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Ir, and one In atom. The In–In bond length is 2.99 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Ir, and one In atom. In the sixth In site, In is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Ir, and three In atoms. In the seventh In site, In is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Ir, and one In atom. In the eighth In site, In is bonded in a distorted linear geometry to two equivalent Eu, two Ir, and two equivalent In atoms. In the ninth In site, In is bonded in a 1-coordinate geometry to three Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbI3O11 by Materials Project

YbO11I3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.54 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Yb and two equivalent I atoms. There are one shorter (1.91 Å) and one longer (2.60 Å) O–I bond lengths. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.39 Å) O–I bond lengths. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.84 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one Yb and one I atom. The O–I bond length is 2.64 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Yb atom. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to six O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on EuSi2Ni9 by Materials Project

EuNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Eu–Ni bond distances ranging from 3.04–3.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Eu, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.61 Å. All Ni–Si bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to two equivalent Eu, eight Ni, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing NiEu2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.59 Å. There are one shorter (2.33 Å) and one longer (2.38 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to ten Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf6Ga16Rh7 by Materials Project

Hf6Rh7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ga atoms. All Hf–Ga bond lengths are 2.77 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Ga atoms to form distorted edge-sharing RhGa8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.70 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Hf and three equivalent Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La3(IO3)13 by Materials Project

La3(O3I)13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to one La and two I atoms. There are one shorter (1.85 Å) and one longer (2.63 Å) O–I bond lengths. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. There are five inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to four O atoms. In the third I site, I is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K(IO3)3 by Materials Project

K(O3I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.25 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one K and two I atoms. There are one shorter (1.85 Å) and one longer (2.41 Å) O–I bond lengths. In the sixth O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.87 Å) and one longer (2.61 Å) O–I bond lengths. In the seventh O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.84 Å) and one longer (2.60 Å) O–I bond lengths. In the ninth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.64 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a distorted octahedral geometry to six O atoms. In the second I site, I is bonded in a 5-coordinate geometry to three O atoms. In the third I site, I is bonded in a 6-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(IO3)4 by Materials Project

La(O3I)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one La and two I atoms. There are one shorter (1.86 Å) and one longer (2.54 Å) O–I bond lengths. In the tenth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NdV2IO9 by Materials Project

NdV2O9I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.70 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.96 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one V5+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsPr6FeI10 by Materials Project

CsPr6FeI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.35 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five I atoms. The Pr–Fe bond length is 2.63 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.70 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. The Pr–Fe bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.59 Å. In the third Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. In the fourth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.53 Å. Fe is bonded to six Pr atoms to form FePr6 octahedra that share a cornercorner with one ICsPr3 tetrahedra and an edgeedge with one ICsPr3 tetrahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Pr atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Pr atoms. In the fifth I site, I is bonded to one Cs and three Pr atoms to form distorted ICsPr3 tetrahedra that share a cornercorner with one FePr6 octahedra and an edgeedge with one FePr6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixth I site, I is bonded in a 3-coordinate geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KSm2I5 by Materials Project

KSm2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.54–3.87 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sm–I bond distances ranging from 3.21–3.54 Å. In the second Sm2+ site, Sm2+ is bonded to seven I1- atoms to form distorted edge-sharing SmI7 pentagonal bipyramids. There are a spread of Sm–I bond distances ranging from 3.17–3.36 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent K1+ and two equivalent Sm2+ atoms to form distorted IK2Sm2 tetrahedra that share corners with four equivalent IK2Sm3 square pyramids, corners with two equivalent IK2Sm2 tetrahedra, corners with two equivalent IK2Sm3 trigonal bipyramids, an edgeedge with one IK2Sm3 square pyramid, an edgeedge with one IK2Sm2 tetrahedra, and edges with two equivalent IK2Sm3 trigonal bipyramids. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sm2+ atoms. In the third I1- site, I1- is bonded to two equivalent K1+ and three Sm2+ atoms to form distorted IK2Sm3 trigonal bipyramids that share corners with four equivalent IK2Sm3 square pyramids, corners with two equivalent IK2Sm2 tetrahedra, corners with four equivalent IK2Sm3 trigonal bipyramids, an edgeedge with one IK2Sm3 square pyramid, edges with two equivalent IK2Sm2 tetrahedra, and a faceface with one IK2Sm3 square pyramid. In the fourth I1- site, I1- is bonded to two equivalent K1+ and three Sm2+ atoms to form distorted IK2Sm3 square pyramids that share corners with four equivalent IK2Sm2 tetrahedra, corners with four equivalent IK2Sm3 trigonal bipyramids, edges with two equivalent IK2Sm3 square pyramids, an edgeedge with one IK2Sm2 tetrahedra, an edgeedge with one IK2Sm3 trigonal bipyramid, and a faceface with one IK2Sm3 trigonal bipyramid. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Sm2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Th(SiPt)2 by Materials Project

Th(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) Th–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Si atoms. All Pt–Si bond lengths are 2.52 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Th4+ and five Si atoms. All Pt–Si bond lengths are 2.44 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si site, Si is bonded in a 5-coordinate geometry to five Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(IO3)2 by Materials Project

K(O3I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.22 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K and two I atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.86 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(GePt3)3 by Materials Project

Y2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Y–Pt bond distances ranging from 2.97–3.22 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Y3+ and three Ge4+ atoms. There are one shorter (2.56 Å) and two longer (2.71 Å) Pt–Ge bond lengths. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Ge4+ atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Y3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.74 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.49 Å. In the fifth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Y3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.64–2.90 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗