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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↗
DOE OSTI2020

Materials Data on Ag3BiBr6 by Materials Project

(Ag)2AgBiBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight silver molecules and one AgBiBr6 framework. In the AgBiBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent BiBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.75 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.83 Å. Br1- is bonded in a linear geometry to one Ag1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP4(WO4)8 by Materials Project

KP4(WO4)8 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.32 Å. There are six inequivalent W+5.38+ sites. In the first W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. In the second W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of W–O bond distances ranging from 1.90–2.03 Å. In the third W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of W–O bond distances ranging from 1.86–2.06 Å. In the fourth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of W–O bond distances ranging from 1.81–2.06 Å. In the fifth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of W–O bond distances ranging from 1.82–2.08 Å. In the sixth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two W+5.38+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one W+5.38+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2AgSb3 by Materials Project

(SmSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two stibanylidynesamarium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4MgC4(N4F)2 by Materials Project

Ba4MgC4(N4F)2 is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six N3- and two equivalent F1- atoms. There are a spread of Ba–N bond distances ranging from 2.80–3.26 Å. There are one shorter (2.70 Å) and one longer (2.76 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to four N3- and two equivalent F1- atoms. There are a spread of Ba–N bond distances ranging from 2.85–3.15 Å. There are one shorter (2.61 Å) and one longer (2.72 Å) Ba–F bond lengths. Mg2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.21 Å) and two longer (2.27 Å) Mg–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one C4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Ba2+, one Mg2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. F1- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP2(W3O11)2 by Materials Project

KP2(W3O11)2 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.40 Å. There are six inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of W–O bond distances ranging from 1.82–2.09 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of W–O bond distances ranging from 1.82–2.09 Å. In the third W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of W–O bond distances ranging from 1.86–2.10 Å. In the fourth W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of W–O bond distances ranging from 1.87–2.09 Å. In the fifth W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.93–2.02 Å. In the sixth W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–39°. There is three shorter (1.54 Å) and one longer (1.57 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 four WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one W+5.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one W+5.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two W+5.50+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one W+5.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3F by Materials Project

(Ag)6F2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrofluoric acid molecules and six silver molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2AgSb3 by Materials Project

(TmSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two TmSb clusters. In each TmSb cluster, Tm3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Tm–Sb bond length is 2.61 Å. Sb+2.33- is bonded in a single-bond geometry to one Tm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2AgBi3 by Materials Project

(LaBi)2AgBi crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one bismuth molecule, one silver molecule, and two LaBi clusters. In each LaBi cluster, La is bonded in a single-bond geometry to one Bi atom. The La–Bi bond length is 2.81 Å. Bi is bonded in a single-bond geometry to one La atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2AgSb3 by Materials Project

(NdSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two NdSb clusters. In each NdSb cluster, Nd3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Nd–Sb bond length is 2.71 Å. Sb+2.33- is bonded in a single-bond geometry to one Nd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SbTe6 by Materials Project

AgAg2SbTe4(Te)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two silver molecules; four tellurium molecules; and one Ag2SbTe4 sheet oriented in the (0, 0, 1) direction. In the Ag2SbTe4 sheet, Ag1+ is bonded in a linear geometry to two equivalent Te1- atoms. Both Ag–Te bond lengths are 2.66 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te1- atoms. All Sb–Te bond lengths are 3.01 Å. Te1- is bonded in a 3-coordinate geometry to one Ag1+, one Sb3+, and one Te1- atom. The Te–Te bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2AgSb3 by Materials Project

(DySb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two DySb clusters. In each DySb cluster, Dy3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Dy–Sb bond length is 2.63 Å. Sb+2.33- is bonded in a single-bond geometry to one Dy3+ atom.

36 MATERIALS SCIENCE↗