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DOE OSTI2020

Materials Data on Ba2SrUO6 by Materials Project

Ba2SrUO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.23 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Sr–O bond distances ranging from 2.50–2.52 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are two shorter (2.10 Å) and four longer (2.11 Å) U–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaIrO6 by Materials Project

Sr2CaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ir–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, one Ca, and one Ir atom to form distorted corner-sharing OSr2CaIr tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr4(SbO4)3 by Materials Project

Sr4NaSb3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Na–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Sb–O bond distances ranging from 1.92–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are two shorter (1.92 Å) and four longer (2.11 Å) Sb–O bond lengths. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sb–O bond distances ranging from 1.92–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Sr2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Sr2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CrO4 by Materials Project

Na4CrO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one CrO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, edges with five NaO5 square pyramids, and edges with two equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with five NaO5 square pyramids, and an edgeedge with one CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.38 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent CrO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 Å. Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Cr–O bond distances ranging from 1.79–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Cr4+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Cr4+ atom to form a mixture of distorted corner and edge-sharing ONa5Cr octahedra. The corner-sharing octahedra tilt angles range from 12–26°. In the third O2- site, O2- is bonded to five Na1+ and one Cr4+ atom to form a mixture of distorted corner and edge-sharing ONa5Cr octahedra. The corner-sharing octahedra tilt angles range from 12–15°. In the fourth O2- site, O2- is bonded to five Na1+ and one Cr4+ atom to form a mixture of distorted corner and edge-sharing ONa5Cr octahedra. The corner-sharing octahedra tilt angles range from 12–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2IF15 by Materials Project

Sb2F11IF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four IF4 clusters and four Sb2F11 clusters. In each IF4 cluster, I5+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.85 Å) and two longer (1.90 Å) I–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In each Sb2F11 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.88–2.08 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3InO3 by Materials Project

Li3InO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three InO6 octahedra, and edges with six LiO4 tetrahedra. All In–O bond lengths are 2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent InO6 octahedra, and edges with six LiO4 tetrahedra. All In–O bond lengths are 2.26 Å. In the third In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent InO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All In–O bond lengths are 2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4SnO3 by Materials Project

Na4SnO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.77 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.30 Å. In the fourth Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–O bond lengths. Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.05 Å) and two longer (2.06 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn2+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 17–26°. In the third O2- site, O2- is bonded to five Na1+ and one Sn2+ atom to form a mixture of edge and corner-sharing ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 17–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcO2F3 by Materials Project

TcO2F3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TcO2F3 ribbon oriented in the (1, 1, 1) direction. there are four inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.86–2.15 Å. In the second Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.87–2.15 Å. In the third Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.86–2.15 Å. In the fourth Tc7+ site, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.87–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Tc7+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Tc7+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Tc7+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Tc7+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tc7+ atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3BiSe3 by Materials Project

K3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are three shorter (3.32 Å) and three longer (3.52 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are three shorter (3.56 Å) and three longer (3.57 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are three shorter (3.32 Å) and three longer (3.53 Å) K–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six K1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Bi pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7NbO6 by Materials Project

Li7NbO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent NbO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted pentagonal pyramidal geometry to five Li1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLaTiCrO6 by Materials Project

CaLaTiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLaMnFeO6 by Materials Project

CaLaMnFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.00 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are four shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Mn4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Mn4+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNdTiMnO6 by Materials Project

CaNdTiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.74 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Nd3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing OCaNdTiMn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Nd3+, one Ti4+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Nd3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Nd3+, one Ti4+, and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Nd3+, one Ti4+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, one Nd3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing OCaNdTiMn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CoS3 by Materials Project

Ba2CoS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with six BaS7 pentagonal bipyramids, a cornercorner with one CoS4 tetrahedra, edges with ten BaS7 pentagonal bipyramids, and edges with four equivalent CoS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.17–3.23 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, corners with three equivalent CoS4 tetrahedra, edges with eight BaS7 pentagonal bipyramids, edges with three equivalent CoS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.20–3.31 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with four BaS7 pentagonal bipyramids, corners with two equivalent CoS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Co–S bond distances ranging from 2.27–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Co2+ atoms. In the second S2- site, S2- is bonded to five Ba2+ and one Co2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Co octahedra. The corner-sharing octahedra tilt angles range from 26–58°. In the third S2- site, S2- is bonded to five Ba2+ and one Co2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Co octahedra. The corner-sharing octahedra tilt angles range from 26–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Pb2O5 by Materials Project

K6Pb2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with two equivalent KO4 trigonal pyramids, an edgeedge with one KO5 square pyramid, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.70–3.09 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with two equivalent KO5 square pyramids, edges with two equivalent KO5 square pyramids, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.63–2.91 Å. In the third K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.77 Å. In the fourth K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.85 Å. In the fifth K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.83 Å. In the sixth K1+ site, K1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.72 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.19 Å) and one longer (2.31 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.18 Å) and one longer (2.31 Å) Pb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two Pb2+ atoms to form a mixture of distorted edge and corner-sharing OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. In the second O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with three equivalent OK5Pb octahedra and edges with seven OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. In the third O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form distorted OK5Pb octahedra that share corners with four OK4Pb2 octahedra and edges with seven OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–26°. In the fourth O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share a cornercorner with one OK5Pb octahedra and edges with eight OK4Pb2 octahedra. The corner-sharing octahedral tilt angles are 18°. In the fifth O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with four OK5Pb octahedra and edges with seven OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 8–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al13Si5H14Cl(O17F2)2 by Materials Project

(Al13Si5H14(O17F2)2)2Cl2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrochloric acid molecule and one Al13Si5H14(O17F2)2 framework. In the Al13Si5H14(O17F2)2 framework, there are thirteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Al–O bond distances ranging from 1.81–1.94 Å. The Al–F bond length is 1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Al–O bond distances ranging from 1.81–2.00 Å. In the third Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of Al–O bond distances ranging from 1.78–2.05 Å. The Al–F bond length is 1.93 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of Al–O bond distances ranging from 1.81–1.95 Å. There is one shorter (1.88 Å) and one longer (1.91 Å) Al–F bond length. In the fifth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Al–O bond distances ranging from 1.79–1.98 Å. The Al–F bond length is 1.93 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of Al–O bond distances ranging from 1.75–2.15 Å. In the seventh Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO4F2 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Al–O bond distances ranging from 1.83–1.95 Å. The Al–F bond length is 1.87 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Al–O bond distances ranging from 1.82–2.00 Å. In the ninth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Al–O bond distances ranging from 1.81–2.10 Å. The Al–F bond length is 1.81 Å. In the tenth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO4F2 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. The Al–F bond length is 1.84 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Al–O bond distances ranging from 1.80–1.85 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.64 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a T-shaped geometry to two Al3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the thirty-third O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. The

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2N5F11 by Materials Project

(N2)5(Sb2F11)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight N2 clusters and eight Sb2F11 clusters. In each N2 cluster, there are four inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a bent 120 degrees geometry to two N+0.20+ atoms. Both N–N bond lengths are 1.28 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one N+0.20+ atom. The N–N bond length is 1.13 Å. In the third N+0.20+ site, N+0.20+ is bonded in a distorted linear geometry to two N+0.20+ atoms. The N–N bond length is 1.13 Å. In the fourth N+0.20+ site, N+0.20+ is bonded in a distorted linear geometry to two N+0.20+ atoms. In each Sb2F11 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2F5 by Materials Project

Ag2F5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ag+2.50+ sites. In the first Ag+2.50+ site, Ag+2.50+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (2.05 Å) and two longer (2.13 Å) Ag–F bond lengths. In the second Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form distorted corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ag–F bond distances ranging from 2.04–2.62 Å. In the third Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Ag–F bond distances ranging from 2.08–2.37 Å. In the fourth Ag+2.50+ site, Ag+2.50+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Ag–F bond length. In the fifth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form distorted corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Ag–F bond distances ranging from 2.00–2.73 Å. In the sixth Ag+2.50+ site, Ag+2.50+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.95–2.00 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Ag+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ag+2.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ag+2.50+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag+2.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.50+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag+2.50+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ag+2.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ag+2.50+ atoms.

36 MATERIALS SCIENCE↗