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DOE OSTI2020

Materials Data on Mg3Si(O2F)2 by Materials Project

Mg3SiO4F2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with six MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with eight equivalent MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. Both Mg–F bond lengths are 2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO4F2 octahedra and edges with three MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2S2O3 by Materials Project

Na2S2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of twelve hydrogen sulfide molecules and one Na2SO3 framework. In the Na2SO3 framework, there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.60 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the third Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted corner-sharing ONa3S tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeAl6O10 by Materials Project

BeAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form distorted BeO4 tetrahedra that share corners with six AlO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Be–O bond distances ranging from 1.58–1.72 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six AlO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Be–O bond distances ranging from 1.58–1.71 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with two AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, edges with three AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Al–O bond distances ranging from 1.85–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, edges with four AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–57°. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two AlO4 tetrahedra, and edges with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are a spread of Al–O bond distances ranging from 1.83–2.01 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with three AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Al–O bond distances ranging from 1.87–1.94 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one BeO4 tetrahedra, corners with three AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Al–O bond distances ranging from 1.89–1.94 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 BeO4 tetrahedra, corners with two AlO4 tetrahedra, edges with five AlO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the twelfth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Al3+ atoms. In the nineteenth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(SnS4)2 by Materials Project

Fe3(SnS4)2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.44 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are two shorter (2.27 Å) and two longer (2.37 Å) Fe–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe+2.67+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.67+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Fe+2.67+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti3Cl8 by Materials Project

Na2Ti3Cl8 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with six equivalent TiCl6 octahedra, edges with three equivalent TiCl6 octahedra, and edges with three equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 37°. There are three shorter (2.78 Å) and three longer (2.83 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with six equivalent TiCl6 octahedra, edges with three equivalent TiCl6 octahedra, and edges with three equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.75 Å) and three longer (2.85 Å) Na–Cl bond lengths. Ti2+ is bonded to six Cl1- atoms to form distorted TiCl6 octahedra that share corners with four NaCl6 pentagonal pyramids, edges with four equivalent TiCl6 octahedra, and edges with two NaCl6 pentagonal pyramids. There are a spread of Ti–Cl bond distances ranging from 2.39–2.69 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two Na1+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing ClNa2Ti2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Na1+ and two equivalent Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ti2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbS8Cl5O by Materials Project

SbSOCl5(S)7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight hydrogen sulfide molecules and four SbSOCl5 clusters. In each SbSOCl5 cluster, Sb3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Sb–O bond length is 2.25 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.43 Å. S+0.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S+0.50+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6SN2 by Materials Project

NH3NH2H2(NH2)2SHS1 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, four hydrazine;sulfane molecules, four hydrogen molecules, and four hydrogen sulfide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Fe2S5 by Materials Project

Fe2Ga2S5 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Fe2Ga2S5 sheets oriented in the (0, 0, 1) direction. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.46 Å) and three longer (2.53 Å) Fe–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.23 Å) and three longer (2.34 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted SGaFe3 trigonal pyramids that share corners with three equivalent SFe6 octahedra, corners with six equivalent SGaFe3 trigonal pyramids, and edges with three equivalent SFe6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third S2- site, S2- is bonded to six equivalent Fe2+ atoms to form SFe6 octahedra that share corners with six equivalent SGaFe3 trigonal pyramids, edges with six equivalent SFe6 octahedra, and edges with six equivalent SGaFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnS16(Cl2O)2 by Materials Project

SnS2(OCl2)2(S)14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of fifty-six hydrogen sulfide molecules and four SnS2(OCl2)2 clusters. In each SnS2(OCl2)2 cluster, Sn4+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.44 Å) Sn–O bond lengths. There are a spread of Sn–Cl bond distances ranging from 2.36–2.42 Å. There are two inequivalent S+0.25+ sites. In the first S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. In the second S+0.25+ site, S+0.25+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one S+0.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one S+0.25+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Fe2S5 by Materials Project

Fe2Ga2S5 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe2Ga2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with six equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–S bond distances ranging from 2.42–2.53 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with six equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (2.43 Å) and three longer (2.52 Å) Fe–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–S bond distances ranging from 2.22–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ga–S bond distances ranging from 2.24–2.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted corner-sharing SGaFe3 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted corner-sharing SGaFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS7IF6 by Materials Project

(S)6AsSIF6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of thirty-six hydrogen sulfide molecules and one AsSIF6 ribbon oriented in the (0, 1, 0) direction. In the AsSIF6 ribbon, there are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. In the third As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are three inequivalent S+0.29+ sites. In the first S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. In the second S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. In the third S+0.29+ site, S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.35 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to one S+0.29+ and five F1- atoms. There are a spread of I–F bond distances ranging from 2.95–3.90 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one S+0.29+ and three F1- atoms. There are a spread of I–F bond distances ranging from 3.07–3.66 Å. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one S+0.29+ and four F1- atoms. There are a spread of I–F bond distances ranging from 3.12–3.74 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and two equivalent I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two I1- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two I1- atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C4SO2 by Materials Project

C2S(CO)2C4SO2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four dimethyl sulfide molecules, eight formaldehyde molecules, and four C4SO2 clusters. In each C4SO2 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.73 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.21 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.73 Å. S2- is bonded in a 4-coordinate geometry to two C+1.50+ and two O2- atoms. There are one shorter (3.08 Å) and one longer (3.41 Å) S–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LaPS2O7 by Materials Project

Na2LaPSO7S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Na2LaPSO7 framework. In the Na2LaPSO7 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.95 Å. In the third Na1+ site, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. La3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(InTe2)2 by Materials Project

MnIn2Te4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with five InTe4 tetrahedra, edges with two equivalent MnTe6 octahedra, and edges with two equivalent InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–Te bond distances ranging from 2.90–3.04 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent MnTe6 octahedra, corners with three InTe4 tetrahedra, and edges with two equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 61–81°. There are one shorter (2.83 Å) and three longer (2.85 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent MnTe6 octahedra, corners with three InTe4 tetrahedra, and edges with two equivalent InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of In–Te bond distances ranging from 2.83–2.90 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Mn2+ and two In3+ atoms to form distorted TeMn2In2 tetrahedra that share corners with two equivalent TeMn2In2 tetrahedra, corners with five equivalent TeMn3In trigonal pyramids, and an edgeedge with one TeMn3In trigonal pyramid. In the fourth Te2- site, Te2- is bonded to three equivalent Mn2+ and one In3+ atom to form TeMn3In trigonal pyramids that share corners with five equivalent TeMn2In2 tetrahedra, corners with six equivalent TeMn3In trigonal pyramids, and an edgeedge with one TeMn2In2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(GaTe2)2 by Materials Project

MnGa2Te4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with five GaTe4 tetrahedra, edges with two equivalent MnTe6 octahedra, and edges with two equivalent GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–Te bond distances ranging from 2.88–2.96 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent MnTe6 octahedra, corners with three GaTe4 tetrahedra, and edges with two equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 60–72°. There are a spread of Ga–Te bond distances ranging from 2.65–2.69 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent MnTe6 octahedra, corners with three GaTe4 tetrahedra, and edges with two equivalent GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ga–Te bond distances ranging from 2.68–2.72 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Mn2+ and two Ga3+ atoms to form distorted corner-sharing TeMn2Ga2 tetrahedra. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three equivalent Mn2+ and one Ga3+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Sn7S16 by Materials Project

Cu4Sn7S16 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six SnS6 octahedra. There are three shorter (2.55 Å) and three longer (2.56 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three equivalent CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are three shorter (2.25 Å) and one longer (3.02 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three equivalent CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are three shorter (2.23 Å) and one longer (2.95 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are three shorter (2.55 Å) and three longer (2.64 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three equivalent Sn4+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al17(NO7)3 by Materials Project

Al17(NO7)3 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is two shorter (1.77 Å) and two longer (1.83 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the third Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. The Al–N bond length is 1.82 Å. There is one shorter (1.79 Å) and two longer (1.85 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the sixth Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. The Al–N bond length is 1.82 Å. There are a spread of Al–O bond distances ranging from 1.83–1.87 Å. In the seventh Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. The Al–N bond length is 1.87 Å. There are a spread of Al–O bond distances ranging from 1.92–2.00 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the ninth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. The Al–N bond length is 1.93 Å. There are a spread of Al–O bond distances ranging from 1.89–2.04 Å. In the tenth Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. The Al–N bond length is 1.83 Å. There are a spread of Al–O bond distances ranging from 1.85–1.88 Å. In the eleventh Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlNO3 tetrahedra and edges with five AlNO5 octahedra. The Al–N bond length is 1.94 Å. There are a spread of Al–O bond distances ranging from 1.87–2.13 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. In the thirteenth Al3+ site, Al3+ is bonded to two N3- and four O2- atoms to form AlN2O4 octahedra that share corners with six AlO4 tetrahedra and edges with six AlNO5 octahedra. There is one shorter (1.90 Å) and one longer (1.91 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.96–2.02 Å. In the fourteenth Al3+ site, Al3+ is bonded to two N3- and four O2- atoms to form AlN2O4 octahedra that share corners with six AlNO3 tetrahedra and edges with six AlNO5 octahedra. There is one shorter (1.90 Å) and one longer (1.91 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.92–2.01 Å. In the fifteenth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. The Al–N bond length is 1.93 Å. There are a spread of Al–O bond distances ranging from 1.88–2.05 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the seventeenth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. The Al–N bond length is 1.87 Å. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the third N3- site, N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al11NO15 by Materials Project

Al11O15N is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the third Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. The Al–N bond length is 1.82 Å. There are a spread of Al–O bond distances ranging from 1.78–1.86 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.77 Å) and two longer (1.86 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with six AlNO5 octahedra. The Al–N bond length is 1.87 Å. There are a spread of Al–O bond distances ranging from 1.94–1.98 Å. In the sixth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. The Al–N bond length is 1.93 Å. There are a spread of Al–O bond distances ranging from 1.87–2.08 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.03 Å. In the tenth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with six AlNO5 octahedra. The Al–N bond length is 1.87 Å. There are a spread of Al–O bond distances ranging from 1.91–1.97 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗