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DOE OSTI2020

Materials Data on Cs2Cu2Si8O19 by Materials Project

Cs2Cu2Si8O19 crystallizes in the monoclinic P2_1/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 eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.41 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.72 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.00 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ga2B2O7 by Materials Project

Cs2Ga2B2O7 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 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.70 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.58 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ga3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+, one Ga3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2K2TeO5 by Materials Project

Cs2K2TeO5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with six equivalent TeO5 trigonal bipyramids and an edgeedge with one CsO6 octahedra. There are a spread of Cs–O bond distances ranging from 2.91–3.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.25 Å) and four longer (3.47 Å) Cs–O bond lengths. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.90 Å. Te6+ is bonded to five O2- atoms to form TeO5 trigonal bipyramids that share corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. There are a spread of Te–O bond distances ranging from 1.90–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent K1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, three equivalent K1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent K1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsTmSeCl2O3 by Materials Project

CsTmSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.25 Å. There are a spread of Cs–Cl bond distances ranging from 3.40–3.92 Å. Tm3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing TmCl2O5 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.27–2.40 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Tm–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Tm3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnBi2S5 by Materials Project

Cs2Bi2MnS5 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 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.62 Å. In the second Cs1+ site, Cs1+ is bonded to six S2- atoms to form distorted CsS6 octahedra that share corners with five BiS6 octahedra, corners with three equivalent MnS4 tetrahedra, edges with four equivalent CsS6 octahedra, edges with five BiS6 octahedra, and an edgeedge with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–59°. There are a spread of Cs–S bond distances ranging from 3.48–3.65 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent CsS6 octahedra, corners with two equivalent MnS4 tetrahedra, an edgeedge with one CsS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of Mn–S bond distances ranging from 2.40–2.46 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CsS6 octahedra, edges with three equivalent CsS6 octahedra, edges with four BiS6 octahedra, and edges with two equivalent MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–36°. There are a spread of Bi–S bond distances ranging from 2.66–3.25 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three equivalent CsS6 octahedra, edges with two equivalent CsS6 octahedra, edges with four BiS6 octahedra, and edges with two equivalent MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–59°. There are a spread of Bi–S bond distances ranging from 2.78–2.98 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cs1+, one Mn2+, and two equivalent Bi3+ atoms to form distorted SCs3MnBi2 octahedra that share a cornercorner with one SCs3Bi3 octahedra, corners with four equivalent SCs2Bi3 square pyramids, edges with four SCs3MnBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 16°. In the second S2- site, S2- is bonded to three equivalent Cs1+ and three Bi3+ atoms to form SCs3Bi3 octahedra that share a cornercorner with one SCs3MnBi2 octahedra, edges with six SCs3MnBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 16°. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Mn2+, and two Bi3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SCs2Bi3 square pyramids that share corners with four equivalent SCs3MnBi2 octahedra, edges with four SCs3MnBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 4–47°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, one Mn2+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTcNClO4 by Materials Project

CsTcNO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent 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 3.57–3.65 Å. Tc3+ is bonded in a 6-coordinate geometry to one N5+, four O2-, and one Cl1- atom. The Tc–N bond length is 1.65 Å. There is three shorter (1.97 Å) and one longer (1.98 Å) Tc–O bond length. The Tc–Cl bond length is 2.38 Å. N5+ is bonded in a single-bond geometry to one Tc3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Tc3+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. The O–O bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tc3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsBa(BO2)3 by Materials Project

CsBaB3O6 crystallizes in the trigonal P321 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 ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.36 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ba2+, and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaCrF6 by Materials Project

Cs2NaCrF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two 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 CrF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent CrF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–F bond distances ranging from 3.19–3.40 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 NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four CrF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cs–F bond distances ranging from 3.18–3.28 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent CrF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one CrF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.30 Å) and three longer (2.40 Å) Na–F bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Cr–F bond lengths are 1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Cr–F bond lengths are 1.96 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReOF6 by Materials Project

CsReOF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one O2- and ten F1- atoms. The Cs–O bond length is 3.46 Å. There are a spread of Cs–F bond distances ranging from 3.13–3.62 Å. Re7+ is bonded in a pentagonal bipyramidal geometry to one O2- and six F1- atoms. The Re–O bond length is 1.71 Å. There are a spread of Re–F bond distances ranging from 1.93–1.96 Å. O2- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnF3 by Materials Project

CsMnF3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight MnF6 octahedra. There are six shorter (3.17 Å) and six longer (3.19 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, and faces with seven MnF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cs–F bond distances ranging from 3.13–3.29 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–F bond lengths are 2.19 Å. 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 MnF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.15 Å) and three longer (2.19 Å) Mn–F bond lengths. There are two 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+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Li2F5 by Materials Project

Cs3Li2F5 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cs–F bond distances ranging from 2.99–3.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.17 Å. Li1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.58 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBC3NO2F9 by Materials Project

CsBC3NO2F9 is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to four O2- and nine F1- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.58 Å. There are a spread of Cs–F bond distances ranging from 3.19–3.60 Å. B3+ is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.61 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) C–F bond length. N3- is bonded in a trigonal planar geometry to one B3+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInS2 by Materials Project

CsInS2 crystallizes in the monoclinic C2/c 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 eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.10 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.51 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CdBi2S5 by Materials Project

Cs2Bi2CdS5 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 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.69 Å. In the second Cs1+ site, Cs1+ is bonded to six S2- atoms to form distorted CsS6 octahedra that share corners with five BiS6 octahedra, corners with three equivalent CdS4 tetrahedra, edges with four equivalent CsS6 octahedra, edges with five BiS6 octahedra, and an edgeedge with one CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Cs–S bond distances ranging from 3.42–3.67 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CsS6 octahedra, corners with two equivalent CdS4 tetrahedra, an edgeedge with one CsS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of Cd–S bond distances ranging from 2.56–2.60 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CsS6 octahedra, edges with three equivalent CsS6 octahedra, edges with four BiS6 octahedra, and edges with two equivalent CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Bi–S bond distances ranging from 2.62–3.49 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three equivalent CsS6 octahedra, edges with two equivalent CsS6 octahedra, edges with four BiS6 octahedra, and edges with two equivalent CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Bi–S bond distances ranging from 2.74–3.06 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cs1+, one Cd2+, and two equivalent Bi3+ atoms to form distorted SCs3CdBi2 octahedra that share corners with six SCs3CdBi2 octahedra, corners with two equivalent SCs2Bi3 square pyramids, edges with five SCs3CdBi2 octahedra, edges with three equivalent SCs2Bi3 square pyramids, and a faceface with one SCs3CdBi2 octahedra. The corner-sharing octahedra tilt angles range from 2–69°. In the second S2- site, S2- is bonded to three equivalent Cs1+ and three Bi3+ atoms to form SCs3Bi3 octahedra that share corners with three SCs3CdBi2 octahedra, edges with seven SCs3CdBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 2–14°. In the third S2- site, S2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SCs2Bi3 square pyramids that share corners with six SCs3CdBi2 octahedra, edges with seven SCs3CdBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 3–47°. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Cd2+, and two Bi3+ atoms. In the fifth S2- site, S2- is bonded to three Cs1+, one Cd2+, and two equivalent Bi3+ atoms to form distorted SCs3CdBi2 octahedra that share corners with five SCs3CdBi2 octahedra, corners with four equivalent SCs2Bi3 square pyramids, edges with four SCs3CdBi2 octahedra, edges with two equivalent SCs2Bi3 square pyramids, and a faceface with one SCs3CdBi2 octahedra. The corner-sharing octahedra tilt angles range from 14–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3PO4 by Materials Project

Cs3PO4 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 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.57 Å) and one longer (1.58 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Li3F5 by Materials Project

Cs2Li3F5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (2.90 Å) and one longer (3.23 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.90–3.30 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.83–2.13 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.07 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form corner-sharing FLi5 trigonal bipyramids. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Cs1+ and three Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2GeP4O13 by Materials Project

Cs2GeP4O13 crystallizes in the triclinic P-1 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 nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.15 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.92 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ge4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ge4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ge4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ge4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3CuTeS9 by Materials Project

Cs3CuTeS9 crystallizes in the orthorhombic Cmce 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 eight S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.76 Å. Cu1+ is bonded to four S+1.11- atoms to form edge-sharing CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.40 Å) Cu–S bond lengths. Te6+ is bonded in a trigonal non-coplanar geometry to three S+1.11- atoms. There are two shorter (2.35 Å) and one longer (2.46 Å) Te–S bond lengths. There are five inequivalent S+1.11- sites. In the first S+1.11- site, S+1.11- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two S+1.11- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the second S+1.11- site, S+1.11- is bonded in a 5-coordinate geometry to four Cs1+ and one Te6+ atom. In the third S+1.11- site, S+1.11- is bonded in a distorted single-bond geometry to three Cs1+, one Cu1+, and one S+1.11- atom. In the fourth S+1.11- site, S+1.11- is bonded in a water-like geometry to two S+1.11- atoms. The S–S bond length is 2.10 Å. In the fifth S+1.11- site, S+1.11- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Cu1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗