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Materials Data on CsPr3 by Materials Project

CsPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Pr atoms to form CsPr12 cuboctahedra that share corners with four equivalent CsPr12 cuboctahedra, corners with eight equivalent PrCs4Pr8 cuboctahedra, edges with eight equivalent CsPr12 cuboctahedra, edges with sixteen equivalent PrCs4Pr8 cuboctahedra, faces with four equivalent CsPr12 cuboctahedra, and faces with fourteen PrCs4Pr8 cuboctahedra. There are eight shorter (3.85 Å) and four longer (3.86 Å) Cs–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Cs and eight Pr atoms to form PrCs4Pr8 cuboctahedra that share corners with twelve equivalent PrCs4Pr8 cuboctahedra, edges with eight equivalent CsPr12 cuboctahedra, edges with sixteen PrCs4Pr8 cuboctahedra, faces with four equivalent CsPr12 cuboctahedra, and faces with fourteen PrCs4Pr8 cuboctahedra. There are four shorter (3.85 Å) and four longer (3.86 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Cs and eight equivalent Pr atoms to form PrCs4Pr8 cuboctahedra that share corners with four equivalent PrCs4Pr8 cuboctahedra, corners with eight equivalent CsPr12 cuboctahedra, edges with twenty-four PrCs4Pr8 cuboctahedra, faces with six equivalent CsPr12 cuboctahedra, and faces with twelve PrCs4Pr8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CsMg30SiO32 by Materials Project

CsMg30SiO32 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 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 (2.48 Å) and two longer (2.59 Å) Cs–O bond lengths. There are eight 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 SiO6 octahedra, corners with four MgO6 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 2.04–2.37 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.88 Å) and four longer (2.24 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.20 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six 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 3–22°. There are a spread of Mg–O bond distances ranging from 2.10–2.31 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. Si is bonded to six O atoms to form SiO6 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 is two shorter (1.70 Å) and four longer (1.99 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Si octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.15 Å) and one longer (2.37 Å) O–Mg bond lengths. In the second O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5Si octahedra and edges with ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Mg bond lengths are 2.15 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.15 Å) and two longer (2.17 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with eleven OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventh O site, O is bonded in a 6-coordinate geometry to one Cs, four equivalent Mg, and one Si atom. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O site, O is bonded to five Mg and one Si atom to form a mixture of corner and edge-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The O–Mg bond length is 2.16 Å. In the twelfth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of O–Mg bond distances ranging from 2.15–2.17 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2MnSO4F3 by Materials Project

Cs2MnSO4F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.71 Å. There are a spread of Cs–F bond distances ranging from 3.01–3.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.59 Å. There are a spread of Cs–F bond distances ranging from 3.09–3.25 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (1.88 Å) and two longer (2.20 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Both Mn–O bond lengths are 2.19 Å. There is two shorter (1.87 Å) and two longer (1.96 Å) Mn–F bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mn3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mn3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Mn3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs8Fe2O7 by Materials Project

Cs8Fe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.58 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.24 Å. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted octahedral geometry to four Cs1+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnNiF6 by Materials Project

Cs2MnNiF6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NiF6 octahedra, and faces with four MnF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cs–F bond distances ranging from 3.17–3.37 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one MnF6 octahedra, and faces with six NiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cs–F bond distances ranging from 3.13–3.34 Å. In the third Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NiF6 octahedra, and faces with four MnF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cs–F bond distances ranging from 3.07–3.24 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one NiF6 octahedra, and faces with six MnF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (3.16 Å) and three longer (3.19 Å) Cs–F bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent MnF6 octahedra, corners with three equivalent NiF6 octahedra, and faces with eight CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.18 Å) and three longer (2.21 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.13 Å) and three longer (2.20 Å) Mn–F bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six CsF12 cuboctahedra, faces with six CsF12 cuboctahedra, a faceface with one MnF6 octahedra, and a faceface with one NiF6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Ni–F bond lengths. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.06 Å) and three longer (2.08 Å) Ni–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+, one Mn2+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Ni2+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Mn2+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHS by Materials Project

HSCs crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent H1+ and four equivalent S2- atoms. All Cs–H bond lengths are 3.24 Å. All Cs–S bond lengths are 3.75 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent H1+ and four equivalent S2- atoms. All Cs–H bond lengths are 3.30 Å. All Cs–S bond lengths are 3.72 Å. H1+ is bonded in a distorted single-bond geometry to four Cs1+ and one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in a single-bond geometry to four Cs1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb3 by Materials Project

CsRb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Rb atoms to form a mixture of edge, corner, and face-sharing CsRb12 cuboctahedra. There are four shorter (5.02 Å) and eight longer (5.24 Å) Cs–Rb bond lengths. There are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Rb atoms. All Rb–Rb bond lengths are 5.02 Å. In the second Rb site, Rb is bonded in a square co-planar geometry to four equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2UC2S2(NO2)4 by Materials Project

Cs2UC2S2(NO2)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent S2- and six O2- atoms. There are two shorter (3.67 Å) and two longer (3.77 Å) Cs–S bond lengths. There are a spread of Cs–O bond distances ranging from 3.24–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to two equivalent S2- and seven O2- atoms. Both Cs–S bond lengths are 4.02 Å. There are a spread of Cs–O bond distances ranging from 3.28–3.73 Å. U6+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) U–O bond length. C4+ is bonded in a distorted linear geometry to one N1+ and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a 1-coordinate geometry to three Cs1+ and one C4+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re6(S4Cl3)2 by Materials Project

Cs3Re6(S4Cl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two S2- and five Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.70 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–4.04 Å. There are two shorter (3.54 Å) and two longer (3.55 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.17+ sites. In the first Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. In the second Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.44–2.46 Å. The Re–Cl bond length is 2.45 Å. In the third Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. All Re–S bond lengths are 2.41 Å. The Re–Cl bond length is 2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.17+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.17+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re+3.17+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.17+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SnTe3 by Materials Project

Cs3SnTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted edge-sharing CsTe6 pentagonal pyramids. There are a spread of Cs–Te bond distances ranging from 3.79–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–3.97 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.28 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.40 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Sn–Te bond distances ranging from 2.78–2.81 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sn3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sn3+ atom. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Cs1+ and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEuTa6Cl18 by Materials Project

CsEuTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.85 Å) and six longer (3.99 Å) Cs–Cl bond lengths. Eu is bonded to six equivalent Cl atoms to form EuCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Eu–Cl bond lengths are 2.88 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one EuCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.62 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Eu, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNaNbOF5 by Materials Project

CsNaNbOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two equivalent O2- and ten F1- atoms. Both Cs–O bond lengths are 3.34 Å. There are a spread of Cs–F bond distances ranging from 3.02–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Cs–O bond lengths are 3.37 Å. There are a spread of Cs–F bond distances ranging from 3.11–3.58 Å. Na1+ is bonded to one O2- and five F1- atoms to form NaOF5 octahedra that share corners with four equivalent NbOF5 octahedra and an edgeedge with one NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. The Na–O bond length is 2.34 Å. There are a spread of Na–F bond distances ranging from 2.27–2.44 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with four equivalent NaOF5 octahedra and an edgeedge with one NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 1.99–2.15 Å. O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Nb5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Na1+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Dy21Te34Cl by Materials Project

Cs6Dy21Te34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 3.98–4.39 Å. The Cs–Cl bond length is 3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 4.03–4.42 Å. The Cs–Cl bond length is 3.63 Å. There are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form edge-sharing DyTe6 octahedra. There are a spread of Dy–Te bond distances ranging from 3.07–3.11 Å. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Dy–Te bond distances ranging from 2.98–3.16 Å. In the third Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Dy–Te bond distances ranging from 3.06–3.12 Å. In the fourth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Dy–Te bond distances ranging from 3.07–3.11 Å. In the fifth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Dy–Te bond distances ranging from 2.96–3.22 Å. In the sixth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Dy–Te bond distances ranging from 3.06–3.12 Å. In the seventh Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (3.08 Å) and four longer (3.09 Å) Dy–Te bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Dy–Te bond distances ranging from 3.04–3.12 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with four TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Dy3+ atoms. In the fifth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four TeCsDy4 trigonal bipyramids, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with three TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with five TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the ninth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with four TeCsDy4 trigonal bipyramids, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth Te2- site, Te2- is bonded to five Dy3+ atoms to form TeDy5 square pyramids that share corners with six TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with six TeCsDy4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty TeCsDy4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2S5O by Materials Project

Cs2S5O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cs2S5O sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one S and two equivalent O2- atoms. The Cs–S bond length is 3.55 Å. There are one shorter (3.07 Å) and one longer (3.28 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to two equivalent S and one O2- atom. Both Cs–S bond lengths are 3.58 Å. The Cs–O bond length is 3.37 Å. There are five inequivalent S sites. In the first S site, S is bonded in a single-bond geometry to one S and one O2- atom. The S–S bond length is 2.00 Å. The S–O bond length is 1.54 Å. In the second S site, S is bonded in a distorted bent 120 degrees geometry to two S atoms. The S–S bond length is 2.33 Å. In the third S site, S is bonded in a 3-coordinate geometry to one Cs1+ and two S atoms. The S–S bond length is 2.05 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.04 Å. In the fifth S site, S is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one S atom. O2- is bonded in a 1-coordinate geometry to three Cs1+ and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Re(ClO)3 by Materials Project

Cs2Re(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three O2- and nine Cl1- atoms. There are one shorter (3.15 Å) and two longer (3.35 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to six O2- and five Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.67 Å. Re7+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. All Re–O bond lengths are 1.75 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Re7+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCa3 by Materials Project

CsCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms. There are eight shorter (4.04 Å) and six longer (4.66 Å) Cs–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Ca atoms. All Ca–Ca bond lengths are 4.04 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEu3 by Materials Project

CsEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (4.13 Å) and six longer (4.77 Å) Cs–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent Eu atoms. All Eu–Eu bond lengths are 4.13 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3W2N5 by Materials Project

Cs3W2N5 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.07–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.97–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.62 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.95 Å) and two longer (3.01 Å) Cs–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.94 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.93 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms.

36 MATERIALS SCIENCE↗