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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↗
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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.

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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.

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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↗
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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↗
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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↗
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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↗
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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.

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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.

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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↗
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Materials Data on Cs2La10Os2I17 by Materials Project

Cs2La10Os2I17 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 4.25–4.61 Å. There are four inequivalent La sites. In the first La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. The La–Os bond length is 2.89 Å. There are a spread of La–I bond distances ranging from 3.22–3.50 Å. In the second La site, La is bonded to one Os and five I atoms to form distorted LaOsI5 octahedra that share corners with five LaOs2I4 octahedra and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. The La–Os bond length is 2.84 Å. There are a spread of La–I bond distances ranging from 3.28–3.52 Å. In the third La site, La is bonded to two equivalent Os and four I atoms to form a mixture of distorted corner and edge-sharing LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.86 Å) and one longer (3.02 Å) La–Os 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 Os and five I atoms to form a mixture of distorted corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The La–Os bond length is 2.74 Å. There are a spread of La–I bond distances ranging from 3.26–3.52 Å. Os is bonded to six La atoms to form edge-sharing OsLa6 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.

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DOE OSTI2020

Materials Data on CsPSe6 by Materials Project

CsPSe6 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Se1- atoms to form CsSe12 cuboctahedra that share edges with four equivalent PSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.79–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se1- atoms. There are four shorter (3.82 Å) and four longer (3.91 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se1- atoms. There are four shorter (3.82 Å) and four longer (3.91 Å) Cs–Se bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.96–4.28 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.96–4.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se1- atoms to form PSe4 tetrahedra that share an edgeedge with one CsSe12 cuboctahedra. There are two shorter (2.16 Å) and two longer (2.31 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded to four Se1- atoms to form PSe4 tetrahedra that share an edgeedge with one CsSe12 cuboctahedra. There are two shorter (2.16 Å) and two longer (2.31 Å) P–Se bond lengths. There are eight inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Se–Se bond lengths. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Cs bond length is 4.03 Å. In the third Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.39 Å. In the fourth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.37 Å. In the fifth Se1- site, Se1- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the sixth Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. The Se–Se bond length is 2.42 Å. In the seventh Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. The Se–Cs bond length is 3.79 Å. The Se–Se bond length is 2.37 Å. In the eighth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs12Sn2As6O by Materials Project

Cs12Sn2As6O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to two equivalent Cs1+, four equivalent As3-, and one O2- atom. Both Cs–Cs bond lengths are 4.11 Å. There are a spread of Cs–As bond distances ranging from 3.68–4.13 Å. The Cs–O bond length is 2.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four Cs1+ and six equivalent As3- atoms. There are one shorter (3.74 Å) and one longer (3.76 Å) Cs–Cs bond lengths. There are two shorter (4.08 Å) and four longer (4.09 Å) Cs–As bond lengths. Sn4+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.59 Å. As3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Sn4+ atom. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTl(SO5)2 by Materials Project

CsTl(SO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.73 Å. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.23–2.33 Å. 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 52–54°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Tl atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cs, one Tl, and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs, one Tl, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Ti by Materials Project

CsMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Ti atoms to form CsMg10Ti2 cuboctahedra that share corners with four equivalent MgCs2Mg10 cuboctahedra, corners with six equivalent CsMg10Ti2 cuboctahedra, edges with two equivalent MgCs2Mg10 cuboctahedra, faces with two equivalent CsMg10Ti2 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.35–3.43 Å. Both Cs–Ti bond lengths are 3.56 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Cs, six Mg, and one Ti atom. There are a spread of Mg–Mg bond distances ranging from 3.31–3.42 Å. The Mg–Ti bond length is 3.03 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent MgCs2Mg10 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent CsMg10Ti2 cuboctahedra. There are two shorter (3.33 Å) and four longer (3.40 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.39 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Cs, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.40 Å. Both Mg–Ti bond lengths are 3.21 Å. In the fourth Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form distorted MgCs2Mg10 cuboctahedra that share corners with four equivalent CsMg10Ti2 cuboctahedra, corners with six equivalent MgCs2Mg10 cuboctahedra, edges with two equivalent CsMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent CsMg10Ti2 cuboctahedra, and faces with four MgMg10Ti2 cuboctahedra. Ti is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Bi by Materials Project

CsMg6Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Bi atoms to form a mixture of face and corner-sharing CsMg10Bi2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.50–3.62 Å. Both Cs–Bi bond lengths are 3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, seven Mg, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.29–3.51 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, three Mg, and two equivalent Bi atoms. The Mg–Mg bond length is 3.19 Å. Both Mg–Bi bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and six Mg atoms. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.46 Å. Bi is bonded in a 12-coordinate geometry to two equivalent Cs and ten Mg atoms.

36 MATERIALS SCIENCE↗