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DOE OSTI2020

Materials Data on Cs7Cu6F19 by Materials Project

Cs7Cu6F19 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 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.09–3.29 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three CuF6 octahedra, faces with five CsF12 cuboctahedra, and faces with seven CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Cs–F bond distances ranging from 3.08–3.50 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.47 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with two equivalent CsF12 cuboctahedra, corners with six equivalent CuF6 octahedra, faces with six equivalent CsF12 cuboctahedra, and faces with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Cs–F bond distances ranging from 3.07–3.39 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CsF12 cuboctahedra, corners with three CuF6 octahedra, faces with four CsF12 cuboctahedra, and a faceface with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Cu–F bond distances ranging from 1.91–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, faces with three equivalent CsF12 cuboctahedra, and faces with two CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–2.42 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share a cornercorner with one CsF12 cuboctahedra, corners with two equivalent CuF6 octahedra, faces with three CsF12 cuboctahedra, and a faceface with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Cu–F bond distances ranging from 1.90–2.52 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Cu2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu2+ atoms. In the tenth F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Ga2Se5 by Materials Project

Cs4Ga2Se5 crystallizes in the triclinic P-1 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 Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–4.35 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.43–3.94 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–4.33 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.56 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to six Cs1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded to four Cs1+ and two equivalent Ga3+ atoms to form distorted SeCs4Ga2 octahedra that share corners with four SeCs6Ga pentagonal bipyramids, edges with two equivalent SeCs4Ga2 octahedra, and edges with three SeCs6Ga pentagonal bipyramids. In the third Se2- site, Se2- is bonded to six Cs1+ and one Ga3+ atom to form distorted SeCs6Ga pentagonal bipyramids that share corners with two equivalent SeCs4Ga2 octahedra, a cornercorner with one SeCs6Ga pentagonal bipyramid, edges with two equivalent SeCs4Ga2 octahedra, edges with three SeCs6Ga pentagonal bipyramids, and faces with two equivalent SeCs6Ga pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–64°. In the fourth Se2- site, Se2- is bonded to six Cs1+ and one Ga3+ atom to form distorted SeCs6Ga pentagonal bipyramids that share corners with two equivalent SeCs4Ga2 octahedra, a cornercorner with one SeCs6Ga pentagonal bipyramid, an edgeedge with one SeCs4Ga2 octahedra, edges with four SeCs6Ga pentagonal bipyramids, and faces with two equivalent SeCs6Ga pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–59°. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to five Cs1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Tc6S13 by Materials Project

Cs4Tc6S13 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 12-coordinate geometry to one Cs1+ and eleven S2- atoms. The Cs–Cs bond length is 3.99 Å. There are a spread of Cs–S bond distances ranging from 3.41–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.37–3.69 Å. There are three inequivalent Tc+3.67+ sites. In the first Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.58 Å. In the second Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.38–2.48 Å. In the third Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.46 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cs1+ and three Tc+3.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Tc+3.67+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Tc+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tc+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tc+3.67+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+ and one Tc+3.67+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Tc+3.67+, and one S2- atom. The S–S bond length is 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Nb4O11 by Materials Project

Cs2Nb4O11 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.47 Å. In the second 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 3.19–3.65 Å. In the third 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 3.21–3.64 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.46 Å. There are nine inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Nb–O bond distances ranging from 1.88–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the fourth Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.86 Å) and two longer (1.91 Å) Nb–O bond length. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Nb–O bond distances ranging from 1.88–2.17 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of Nb–O bond distances ranging from 1.89–2.28 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two NbO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Nb–O bond distances ranging from 1.88–2.29 Å. In the eighth Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.86 Å) and two longer (1.91 Å) Nb–O bond length. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two NbO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Nb–O bond distances ranging from 1.87–2.29 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2U(SiO4)2 by Materials Project

Cs2U(SiO4)2 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are four 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 3.07–3.66 Å. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cs–O bond distances ranging from 2.95–3.33 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.57 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.43 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CsO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of U–O bond distances ranging from 1.87–2.26 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent CsO6 octahedra. There are two shorter (1.86 Å) and four longer (2.27 Å) U–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CsO6 octahedra, corners with two UO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CsO6 octahedra, corners with two UO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one U6+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U6+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Cs1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U6+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U6+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaAl(PO4)2 by Materials Project

Cs2NaAl(PO4)2 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 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.63 Å. In the second 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 3.01–3.59 Å. In the third 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 3.07–3.69 Å. In the fourth 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 3.06–3.52 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.38 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.24–2.32 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with two AlO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NaO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NaO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with two AlO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Na1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Na1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Na1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Al3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu3As8H24C8(IO2)4 by Materials Project

CsCu3C8As8H24(O2I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one As3-, two H1+, four O2-, and four I1- atoms. The Cs–As bond length is 4.23 Å. There are one shorter (3.28 Å) and one longer (3.46 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.30–3.67 Å. There are a spread of Cs–I bond distances ranging from 3.87–4.18 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two As3- and two I1- atoms to form CuAs2I2 tetrahedra that share a cornercorner with one CAsH3 tetrahedra and corners with two equivalent CuAsI3 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–As bond lengths. There are one shorter (2.61 Å) and one longer (2.67 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to two As3- and two I1- atoms to form corner-sharing CuAs2I2 tetrahedra. There are one shorter (2.38 Å) and one longer (2.40 Å) Cu–As bond lengths. There are one shorter (2.60 Å) and one longer (2.63 Å) Cu–I bond lengths. In the third Cu1+ site, Cu1+ is bonded to one As3- and three I1- atoms to form corner-sharing CuAsI3 tetrahedra. The Cu–As bond length is 2.38 Å. There are a spread of Cu–I bond distances ranging from 2.61–2.86 Å. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. All C–H bond lengths are 1.10 Å. In the third C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.97 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. All C–H bond lengths are 1.10 Å. In the seventh C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighth C2+ site, C2+ is bonded to one As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one CuAs2I2 tetrahedra. The C–As bond length is 1.96 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are eight inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C2+, and two O2- atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) As–O bond length. In the second As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C2+, and two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. In the third As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C2+, and two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) As–O bond length. In the fourth As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C2+, and two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. In the fifth As3- site, As3- is bonded in a 3-coordinate geometry to one Cs1+, one C2+, and two O2- atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) As–O bond length. In the sixth As3- site, As3- is bonded in a 3-coordinate geometry to one C2+ and two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) As–O bond length. In the seventh As3- site, As3- is bonded in a distorted tetrahedral geometry to one Cu1+, one C2+, and two O2- atoms. Both As–O bond lengths are 1.82 Å. In the eighth As3- site, As3- is bonded in a 3-coordinate geometry to one C2+ and two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) As–O bond length. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As3- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two As3- atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As3- atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Cu1+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to one Cs1+ and two Cu1+ atoms. In the third I1- site, I1- is bonded in a distorted water-like geometry to one Cs1+ and two Cu1+ atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Cs1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sb2N3(O3F2)3 by Materials Project

Cs3Sb2N3(O3F2)3 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 12-coordinate geometry to seven O2- and five F1- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.69 Å. There are a spread of Cs–F bond distances ranging from 3.15–3.37 Å. In the second Cs1+ site, Cs1+ is bonded to two equivalent O2- and six F1- atoms to form distorted edge-sharing CsO2F6 hexagonal bipyramids. Both Cs–O bond lengths are 3.29 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.25 Å. Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. All Sb–F bond lengths are 1.99 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa2Ge17 by Materials Project

CsNa2Ge17 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twenty-eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 4.22–4.32 Å. Na is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.43–3.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Cs, two equivalent Na, and four Ge atoms to form a mixture of distorted face, edge, and corner-sharing GeCs2Na2Ge4 tetrahedra. All Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to one Cs, three equivalent Na, and four Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Th(PS3)3 by Materials Project

Cs2Th(PS3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.09 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–3.99 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.08 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.84–3.30 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Th–S bond distances ranging from 2.92–3.22 Å. There are six inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.06 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.05 Å. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. In the fifth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.07 Å) P–S bond lengths. In the sixth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.99–2.06 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Cs1+, one Th4+, and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Th4+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+, one Th4+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Th4+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Th4+, and one P4+ atom. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Th4+, and one P4+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+, two Th4+, and one P4+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P4+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, and one P4+ atom. In the fifteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P4+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Th4+, and one P4+ atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to two Th4+ and one P4+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sb14S23 by Materials Project

Cs4Sb14S23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.01 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 3.58–4.10 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.09 Å. In the fourth 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 3.58–4.06 Å. There are fourteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.19 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.97 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.24 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.09 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Sb–S bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.03 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.22 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.43–3.20 Å. In the ninth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.05 Å. In the tenth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Sb–S bond lengths. In the eleventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–3.29 Å. In the twelfth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. In the thirteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.03 Å. There are twenty-three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb3+ atoms. In the ninth S2- site, S2- is bonded to two Cs1+ and two Sb3+ atoms to form distorted corner-sharing SCs2Sb2 trigonal pyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded to two Cs1+ and two Sb3+ atoms to form distorted corner-sharing SCs2Sb2 tetrahedra. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to five Sb3+ atoms. In the twenty-third S2- site, S2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Re6Se13 by Materials Project

Cs4Re6Se13 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 12-coordinate geometry to one Cs1+ and eleven Se2- atoms. The Cs–Cs bond length is 4.02 Å. There are a spread of Cs–Se bond distances ranging from 3.50–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.47–3.91 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.69 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.56–2.60 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.65 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Re+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.67+, and one Se2- atom. The Se–Se bond length is 2.49 Å. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Re6S13 by Materials Project

Cs4Re6S13 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 12-coordinate geometry to one Cs1+ and eleven S2- atoms. The Cs–Cs bond length is 3.91 Å. There are a spread of Cs–S bond distances ranging from 3.36–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.34–3.73 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.56 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.47 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.67+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.16 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re+3.67+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PO3F by Materials Project

Cs2PO3F 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 six O2- and three equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.18 Å. There are one shorter (3.26 Å) and two longer (3.62 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.27–3.67 Å. The Cs–F bond length is 3.19 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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. F1- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTa6PbCl18 by Materials Project

CsPbTa6Cl18 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 (3.69 Å) and six longer (4.03 Å) Cs–Cl bond lengths. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one PbCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.62 Å. Pb is bonded to six equivalent Cl atoms to form PbCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Pb–Cl bond lengths are 2.97 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 distorted trigonal non-coplanar geometry to one Cs, one Ta, and one Pb 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 Cs2Ti2S9 by Materials Project

Cs2Ti2S9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to fifteen S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.19 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to nine S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.02 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S+1.11- atoms. There are three shorter (3.43 Å) and three longer (3.62 Å) Cs–S bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.11- atoms to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.38–2.72 Å. In the second Ti4+ site, Ti4+ is bonded to seven S+1.11- atoms to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.40–2.65 Å. There are nine inequivalent S+1.11- sites. In the first S+1.11- site, S+1.11- is bonded in a distorted L-shaped geometry to three Cs1+ and two Ti4+ atoms. In the second S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the third S+1.11- site, S+1.11- is bonded in a 4-coordinate geometry to two Cs1+, two Ti4+, and one S+1.11- atom. The S–S bond length is 2.07 Å. In the fourth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the fifth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+, one Ti4+, and one S+1.11- atom. In the sixth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom. In the seventh S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the eighth S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the ninth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Bi2Br9 by Materials Project

Cs3Bi2Br9 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 to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.01–4.20 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.07–4.23 Å. Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share corners with three equivalent BiBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–Br bond distances ranging from 2.75–3.05 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Br–Cs bond lengths are 4.15 Å. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Br–Cs bond lengths are 4.10 Å. Both Br–Bi bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTiNb(O2F)2 by Materials Project

CsTiNb(O2F)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to five O2- and one F1- atom to form distorted CsO5F octahedra that share corners with six equivalent TiO3F3 octahedra and corners with six equivalent NbO5F octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–O bond distances ranging from 3.20–3.48 Å. The Cs–F bond length is 3.28 Å. In the second Cs1+ site, Cs1+ is bonded to three O2- and three F1- atoms to form distorted CsO3F3 octahedra that share corners with six equivalent TiO3F3 octahedra and corners with six equivalent NbO5F octahedra. The corner-sharing octahedra tilt angles range from 68–77°. There are one shorter (3.24 Å) and two longer (3.53 Å) Cs–O bond lengths. There are two shorter (3.16 Å) and one longer (3.27 Å) Cs–F bond lengths. Ti4+ is bonded to three O2- and three F1- atoms to form TiO3F3 octahedra that share corners with two equivalent TiO3F3 octahedra, corners with four equivalent NbO5F octahedra, and corners with six CsO5F octahedra. The corner-sharing octahedra tilt angles range from 28–76°. There are a spread of Ti–O bond distances ranging from 1.85–1.89 Å. There are a spread of Ti–F bond distances ranging from 2.01–2.09 Å. Nb5+ is bonded to five O2- and one F1- atom to form NbO5F octahedra that share corners with two equivalent NbO5F octahedra, corners with four equivalent TiO3F3 octahedra, and corners with six CsO5F octahedra. The corner-sharing octahedra tilt angles range from 28–77°. There are a spread of Nb–O bond distances ranging from 1.94–2.00 Å. The Nb–F bond length is 2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ti4+, and one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗