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DOE OSTI2020

Materials Data on Mg2In by Materials Project

Mg2In is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four In atoms to form a mixture of distorted edge and corner-sharing MgIn4 tetrahedra. There are two shorter (2.99 Å) and two longer (3.00 Å) Mg–In bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five In atoms. There are one shorter (3.12 Å) and four longer (3.16 Å) Mg–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to nine Mg atoms. In the second In site, In is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgClO4 by Materials Project

AgClO4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four silver molecules and four ClO4 clusters. In each ClO4 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2O5 by Materials Project

Nb2O5 is Potassium Silver Cyanide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.80–2.37 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 6–16°. There are a spread of Nb–O bond distances ranging from 1.93–2.17 Å. In the third Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Tl by Materials Project

Mg2Tl is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Tl atoms to form a mixture of distorted edge and corner-sharing MgTl4 tetrahedra. There are two shorter (2.99 Å) and two longer (3.00 Å) Mg–Tl bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.11 Å) and four longer (3.19 Å) Mg–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KC2IN2 by Materials Project

KC2N2I is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. There are two shorter (2.88 Å) and four longer (2.99 Å) K–N bond lengths. C3+ is bonded in a distorted single-bond geometry to one N3- and one I1- atom. The C–N bond length is 1.18 Å. The C–I bond length is 2.28 Å. N3- is bonded in a 4-coordinate geometry to three equivalent K1+ and one C3+ atom. I1- is bonded in a linear geometry to two equivalent C3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Al4 by Materials Project

Al4Li9 is zeta silver zinc-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two Al atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) Li–Al bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Li–Al bond distances ranging from 2.77–2.92 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Al atoms. There are one shorter (2.76 Å) and one longer (2.91 Å) Li–Al bond lengths. In the fourth Li site, Li is bonded in a distorted linear geometry to two equivalent Al atoms. Both Li–Al bond lengths are 2.75 Å. In the fifth Li site, Li is bonded in a 3-coordinate geometry to three Al atoms. There are two shorter (2.71 Å) and one longer (2.85 Å) Li–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to six Li atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to six Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAg(CN)2 by Materials Project

NaAg(CN)2 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N3- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.54–2.60 Å. Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.05 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(CN)2 by Materials Project

Hg(CN)2 is Potassium Silver Cyanide-derived structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Hg2+ is bonded in a 4-coordinate geometry to two equivalent C2+ and four equivalent N3- atoms. Both Hg–C bond lengths are 2.05 Å. There are two shorter (2.82 Å) and two longer (3.16 Å) Hg–N bond lengths. C2+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2CN2 by Materials Project

Ag2NCN is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ag–N bond distances ranging from 2.19–2.89 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.15 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.17 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.27 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ag1+ and one C4+ atom to form corner-sharing NAg3C tetrahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAg2 by Materials Project

Ag2Ga is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four Ga atoms to form a mixture of distorted corner, edge, and face-sharing AgGa4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.93–3.03 Å. There are two shorter (2.74 Å) and two longer (2.82 Å) Ag–Ga bond lengths. In the second Ag site, Ag is bonded in a 1-coordinate geometry to eight Ag and five Ga atoms. Both Ag–Ag bond lengths are 2.93 Å. There are one shorter (2.85 Å) and four longer (2.92 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAg(CN)2 by Materials Project

KAg(CN)2 is Potassium Silver Cyanide structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. There are three shorter (2.86 Å) and three longer (2.98 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.92 Å. Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.05 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb13O33 by Materials Project

NaNb13O33 is Potassium Silver Cyanide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.60 Å. There are thirteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.44 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Nb–O bond distances ranging from 1.87–2.23 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Nb–O bond distances ranging from 1.87–2.22 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.37 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.42 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.39 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.44 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.84–2.28 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.86–2.29 Å. In the twelfth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.89–2.05 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Nb2 tetrahedra. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-first O2- site, O2- is bonded to two equivalent Na1+ and two Nb5+ atoms to form a mixture of edge and corner-sharing ONa2Nb2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaAg3(CN)6 by Materials Project

K2NaAg3(CN)6 is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six N3- atoms to form KN6 octahedra that share edges with three equivalent KN6 octahedra and edges with three equivalent NaN6 octahedra. There are four shorter (2.91 Å) and two longer (2.93 Å) K–N bond lengths. Na1+ is bonded to six N3- atoms to form NaN6 octahedra that share edges with six equivalent KN6 octahedra. All Na–N bond lengths are 2.58 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnCl8O25 by Materials Project

(Sn(O4Cl)6)2(ClO)2Cl2 is zeta silver zinc structured and crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of three hydrochloric acid molecules, three hypochlorous acid molecules, and three Sn(O4Cl)6 clusters. In each Sn(O4Cl)6 cluster, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six ClO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Sn–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.56 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.60 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb13O33 by Materials Project

LiNb13O33 is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.54 Å. There are seven 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 1–18°. There are a spread of Nb–O bond distances ranging from 1.87–2.23 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.42 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.36 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.93 Å) and four longer (2.04 Å) Nb–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and two Nb5+ atoms to form a mixture of edge and corner-sharing OLi2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3N by Materials Project

C3N is Potassium Silver Cyanide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, eight methane molecules, one C4N cluster, and one C2N framework. In the C4N cluster, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a square co-planar geometry to four equivalent C1+ atoms. In the C2N framework, there are nine inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.81 Å) C–N bond length. In the second C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.81 Å) C–N bond length. In the third C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the fourth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the fifth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the sixth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the seventh C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the eighth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the ninth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four C1+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to four C1+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two C1+ atoms. In the fourth N3- site, N3- is bonded in an octahedral geometry to six C1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2AgBiBr6 by Materials Project

Cs2AgBiBr6 is alpha Rhenium trioxide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two bismuth molecules, two silver molecules, and one CsBr3 framework. In the CsBr3 framework, Cs1+ is bonded to six Br1- atoms to form corner-sharing CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cs–Br bond distances ranging from 3.27–3.30 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms. In the second Br1- site, Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAgO3 by Materials Project

AgYO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one silver molecule and one YO3 framework. In the YO3 framework, Y3+ is bonded to six equivalent O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.21 Å. O2- is bonded in a linear geometry to two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗