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DOE OSTI2020

Materials Data on Cs7NbIn3As5 by Materials Project

Cs7NbIn3As5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.68–4.12 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–3.87 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.05 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–4.00 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–4.12 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.81–3.97 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.43–2.56 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.83–2.95 Å. In the second In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.87–2.91 Å. In the third In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.83–2.97 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb5+, and two In1+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Cs1+, one Nb5+, and two In1+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to four Cs1+, one Nb5+, and two In1+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In1+ atoms. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg14SiO16 by Materials Project

CsMg14SiO16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.52 Å) Cs–O bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.87–2.32 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.19–2.24 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CsO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.18–2.24 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.07 Å) and two longer (2.23 Å) Si–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both O–Mg bond lengths are 2.24 Å. In the third O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. All O–Mg bond lengths are 2.24 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Si atoms to form OMg4Si2 octahedra that share corners with six OMg4Si2 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Si2 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to two equivalent Cs and four Mg atoms to form OCs2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The O–Mg bond length is 1.87 Å. In the ninth O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (1.87 Å) and two longer (2.24 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2LaN5O17 by Materials Project

Cs2LaN5O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded to eight O atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent LaO12 cuboctahedra, corners with four equivalent CsO8 hexagonal bipyramids, an edgeedge with one LaO12 cuboctahedra, and an edgeedge with one CsO8 hexagonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.06–3.38 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent CsO8 hexagonal bipyramids and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of La–O bond distances ranging from 2.60–2.77 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one La, and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one La, and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs, one La, and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a single-bond geometry to one La atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Zn by Materials Project

CsMg6Zn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Mg and two equivalent Zn atoms. There are a spread of Cs–Mg bond distances ranging from 3.73–4.19 Å. There are one shorter (3.72 Å) and one longer (3.73 Å) Cs–Zn bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, five Mg, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.23 Å. The Mg–Zn bond length is 2.80 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to two equivalent Cs and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.28 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, four Mg, and two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.82 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Cu by Materials Project

CsMg6Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Cu atoms to form a mixture of corner and face-sharing CsMg10Cu2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.29–3.62 Å. Both Cs–Cu bond lengths are 3.41 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, five Mg, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.02–3.29 Å. The Mg–Cu bond length is 2.61 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are two shorter (3.30 Å) and four longer (3.32 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, five Mg, and two equivalent Cu atoms. The Mg–Mg bond length is 3.25 Å. Both Mg–Cu bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms. Cu is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsFe3P3O14 by Materials Project

CsFe3P3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.49 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Fe, and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, one Fe, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb2(SiO3)8 by Materials Project

CsNb2(SiO3)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.29–3.67 Å. Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–34°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Si atom. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Nb, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Nb, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cs and two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Cs and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Te3 by Materials Project

Cs5Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.99–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.99–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 4.03–4.15 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 4.03–4.14 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Te+1.67- atoms. Both Cs–Cs bond lengths are 3.42 Å. All Cs–Te bond lengths are 3.73 Å. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to eight Cs1+ and two equivalent Te+1.67- atoms. There are one shorter (3.11 Å) and one longer (3.72 Å) Te–Te bond lengths. In the second Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to ten Cs1+ atoms. In the third Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to ten Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2La10Ru2I17 by Materials Project

Cs2La10Ru2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve I atoms. There are a spread of Cs–I bond distances ranging from 4.24–4.60 Å. There are four inequivalent La sites. In the first La site, La is bonded to one Ru and five I atoms to form a mixture of edge and corner-sharing LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The La–Ru bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.23–3.48 Å. In the second La site, La is bonded to one Ru and five I atoms to form distorted LaRuI5 octahedra that share corners with five LaRu2I4 octahedra and edges with five LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. The La–Ru bond length is 2.83 Å. There are four shorter (3.28 Å) and one longer (3.49 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Ru and four I atoms to form a mixture of distorted edge and corner-sharing LaRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.87 Å) and one longer (3.01 Å) La–Ru bond lengths. There are a spread of La–I bond distances ranging from 3.38–3.55 Å. In the fourth La site, La is bonded to one Ru and five I atoms to form a mixture of distorted edge and corner-sharing LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The La–Ru bond length is 2.73 Å. There are a spread of La–I bond distances ranging from 3.25–3.52 Å. Ru is bonded to six La atoms to form edge-sharing RuLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Cs and three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pr10Os2I17 by Materials Project

Cs2Pr10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrOsI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.25–4.56 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form PrOsI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrOsI5 octahedra, edges with six PrOsI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. The Pr–Os bond length is 2.87 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.50 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form distorted PrOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrOs2I4 octahedra, edges with five PrOsI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–10°. The Pr–Os bond length is 2.79 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.51 Å. In the third Pr site, Pr is bonded to two equivalent Os and four I atoms to form PrOs2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrOsI5 octahedra, and edges with eight PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.87 Å) and one longer (2.95 Å) Pr–Os bond lengths. There are a spread of Pr–I bond distances ranging from 3.36–3.49 Å. In the fourth Pr site, Pr is bonded to one Os and five I atoms to form distorted PrOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrOsI5 octahedra, edges with five PrOsI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Pr–Os bond length is 2.76 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.50 Å. Os is bonded to six Pr atoms to form edge-sharing OsPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsUCl4O3 by Materials Project

CsUO3Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two O and eight Cl atoms. There are one shorter (3.25 Å) and one longer (3.28 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–3.86 Å. U is bonded in a 3-coordinate geometry to three O and six Cl atoms. There are a spread of U–O bond distances ranging from 1.85–1.94 Å. There are a spread of U–Cl bond distances ranging from 2.77–3.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the second O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent U atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to two equivalent Cs and one U atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs7(InAs2)3 by Materials Project

Cs7(InAs2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.67–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.51–3.91 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.64–4.09 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.11 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.67–4.05 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.72–3.94 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.22 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.89–2.94 Å. In the second In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.87–2.97 Å. In the third In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.90–2.96 Å. There are six inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to three Cs1+ and four As+2.67- atoms. There are a spread of As–As bond distances ranging from 2.38–2.56 Å. In the second As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to seven Cs1+ and one As+2.67- atom. In the third As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to six Cs1+, two In3+, and one As+2.67- atom. In the fourth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one As+2.67- atom. In the fifth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to five Cs1+, two In3+, and one As+2.67- atom. In the sixth As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to six Cs1+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbMg6 by Materials Project

CsRbMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Cs–Rb bond lengths are 3.19 Å. There are a spread of Cs–Mg bond distances ranging from 4.10–4.32 Å. Rb is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms. There are two shorter (4.06 Å) and four longer (4.15 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to one Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.38 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent Rb, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.23 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Mo by Materials Project

CsMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Mo atoms to form a mixture of distorted face and corner-sharing CsMg10Mo2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.27–3.42 Å. Both Cs–Mo bond lengths are 3.67 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, seven Mg, and two equivalent Mo atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.38 Å. Both Mg–Mo bond lengths are 3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs and ten Mg atoms. There are four shorter (3.22 Å) and two longer (3.25 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, six Mg, and one Mo atom. Both Mg–Mg bond lengths are 3.29 Å. The Mg–Mo bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to ten Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.41 Å. Mo is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pr10Co2I17 by Materials Project

Cs2Pr10Co2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrCoI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Cs–I bond distances ranging from 4.18–4.52 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrCoI5 octahedra, edges with six PrCoI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. The Pr–Co bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.46 Å. In the second Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrCo2I4 octahedra, edges with five PrCoI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–11°. The Pr–Co bond length is 2.71 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.51 Å. In the third Pr site, Pr is bonded to two equivalent Co and four I atoms to form PrCo2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrCoI5 octahedra, and edges with eight PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.77 Å) and one longer (2.90 Å) Pr–Co bond lengths. There are a spread of Pr–I bond distances ranging from 3.34–3.49 Å. In the fourth Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrCoI5 octahedra, edges with five PrCoI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Pr–Co bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.49 Å. Co is bonded to six Pr atoms to form edge-sharing CoPr6 octahedra. 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 two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to two equivalent Cs and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Zn by Materials Project

CsMg6Zn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to eight Mg and two equivalent Zn atoms. There are a spread of Cs–Mg bond distances ranging from 4.25–4.39 Å. Both Cs–Zn bond lengths are 4.00 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, six Mg, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.29 Å. The Mg–Zn bond length is 2.81 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.31 Å. Both Mg–Zn bond lengths are 3.01 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 2.98 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pr10Ru2I17 by Materials Project

Cs2Pr10Ru2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrRuI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrRuI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.25–4.55 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrRuI5 octahedra, edges with six PrRuI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–8°. The Pr–Ru bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.49 Å. In the second Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrRu2I4 octahedra, edges with five PrRuI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. The Pr–Ru bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.50 Å. In the third Pr site, Pr is bonded to two equivalent Ru and four I atoms to form PrRu2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrRuI5 octahedra, and edges with eight PrRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.92 Å) and one longer (2.99 Å) Pr–Ru bond lengths. There are a spread of Pr–I bond distances ranging from 3.31–3.44 Å. In the fourth Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrRuI5 octahedra, edges with five PrRuI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Pr–Ru bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. Ru is bonded to six Pr atoms to form edge-sharing RuPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Mn by Materials Project

CsMg6Mn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Mn atoms to form a mixture of corner and face-sharing CsMg10Mn2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.40–3.57 Å. Both Cs–Mn bond lengths are 3.58 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, one Mg, and one Mn atom. The Mg–Mg bond length is 3.39 Å. The Mg–Mn bond length is 2.87 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Mn atoms. There are two shorter (3.35 Å) and four longer (3.37 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 3.45 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Cs, two equivalent Mg, and two equivalent Mn atoms. Both Mg–Mn bond lengths are 3.14 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Mg atoms. Mn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms.

36 MATERIALS SCIENCE↗