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DOE OSTI2020

Materials Data on Na2Ti3Cl8 by Materials Project

Na2Ti3Cl8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent 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 49°. There are three shorter (2.79 Å) and three longer (2.87 Å) Na–Cl bond lengths. Ti2+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with four equivalent NaCl6 pentagonal pyramids, edges with four equivalent TiCl6 octahedra, and edges with two equivalent NaCl6 pentagonal pyramids. There are four shorter (2.53 Å) and two longer (2.56 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Ti2+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Ti2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2N2O by Materials Project

Si2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four SiN4 tetrahedra and edges with six SiN4O2 octahedra. There are a spread of Si–N bond distances ranging from 1.87–1.90 Å. Both Si–O bond lengths are 1.81 Å. In the second Si4+ site, Si4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN3O3 octahedra. All Si–N bond lengths are 1.91 Å. Both Si–O bond lengths are 1.80 Å. In the third Si4+ site, Si4+ is bonded to six equivalent N3- atoms to form SiN6 octahedra that share corners with six equivalent SiN4 tetrahedra and edges with six equivalent SiN4O2 octahedra. All Si–N bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form SiN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. All Si–N bond lengths are 1.89 Å. All Si–O bond lengths are 1.82 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.76 Å) and three longer (1.78 Å) Si–N bond length. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Si–N bond lengths are 1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Si4+ atoms to form a mixture of distorted edge and corner-sharing NSi4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the fourth N3- site, N3- is bonded to four Si4+ atoms to form distorted edge-sharing NSi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five 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 51–60°. 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 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 1.83–2.05 Å. In the third 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 1.85–1.99 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 54–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the fifth 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 1.90–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. 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 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the fifth 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 1.82–2.03 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is one shorter (1.74 Å) and three longer (1.87 Å) Al–O bond length. 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.02 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is one shorter (1.77 Å) and three longer (1.85 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.76–1.83 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the thirteenth 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 1.85–1.97 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Al–O bond distances ranging from 1.76–1.87 Å. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Al–O bond distances ranging from 1.76–1.85 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the seventeenth 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 1.83–2.00 Å. In the eighteenth 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 1.90–1.98 Å. In the nineteenth 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 one shorter (1.74 Å) and three longer (1.84 Å) Al–O bond length. In the twentieth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.76 Å) and one longer (1.86 Å) Al–O bond length. In the twenty-first 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 1.81–2.06 Å. In the twenty-second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Al–O bond distances ranging from 1.76–1.87 Å. In the twenty-third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.01 Å. In the twenty-fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Al–O bond distances ranging from 1.76–1.90 Å. In the twenty-fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–1.96 Å. In the twenty-sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped 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 to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted 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 to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. 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 distorted 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 distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. 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 four Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-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 twenty-fourth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2S by Materials Project

H2S crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn4O8 by Materials Project

LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Li–O bond lengths are 2.01 Å. Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.75+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al14O24 by Materials Project

Mg3Al14O24 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There is one shorter (1.95 Å) and three longer (1.97 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.90–1.97 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. There are eleven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.01 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 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 51–58°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.14 Å. In the tenth 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 is two shorter (1.76 Å) and two longer (1.84 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three 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 to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 tetrahedra. In the fifth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 tetrahedra. 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 to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the eighth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. 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 distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. 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 trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. 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 trigonal planar geometry to one Mg2+ and two equivalent Al3+ atoms. In the eighteenth 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 K2(SO2)3 by Materials Project

(KSO3)2S crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one KSO3 framework. In the KSO3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.26 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.08 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiS by Materials Project

ZrSiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two hydrogen sulfide molecules and one ZrSi sheet oriented in the (0, 0, 1) direction. In the ZrSi sheet, Zr2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.82 Å. Si4- is bonded to four equivalent Zr2+ and four equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SiZr4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2S2O3 by Materials Project

Na2S2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Na2SO3 framework. In the Na2SO3 framework, there are two 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 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S2+ atom to form a mixture of distorted edge and corner-sharing ONa3S tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2N2O by Materials Project

Si2N2O is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. There is one shorter (1.89 Å) and three longer (1.90 Å) Si–N bond length. Both Si–O bond lengths are 1.82 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.77 Å) and two longer (1.78 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. All Si–N bond lengths are 1.89 Å. Both Si–O bond lengths are 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the second N3- site, N3- is bonded to four Si4+ atoms to form a mixture of distorted corner and edge-sharing NSi4 trigonal pyramids. O2- is bonded in a 3-coordinate geometry to three Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH12S2O9 by Materials Project

MgH12SO9S crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and two MgH12SO9 ribbons oriented in the (0, 0, 1) direction. In each MgH12SO9 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. There are six 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 1.00 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 1.00 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 Å) H–O bond length. 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. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent H1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Mo3O8 by Materials Project

Fe2Mo3O8 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent FeO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with three equivalent FeO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There is one shorter (1.93 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent FeO4 trigonal pyramids, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (1.98 Å) and three longer (2.24 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.33+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo+3.33+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Mo+3.33+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl6O10 by Materials Project

MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.93 Å) and one longer (2.03 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.94 Å) and one longer (2.03 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Mg–O bond distances ranging from 1.92–1.97 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There is one shorter (1.93 Å) and three longer (1.96 Å) Mg–O bond length. There are nineteen 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 53–58°. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. In the second 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 1.85–1.99 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. 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 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 1.84–2.05 Å. In the fifth 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 1.85–2.05 Å. In the sixth 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 1.90–2.00 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 54–63°. There are a spread of Al–O bond distances ranging from 1.73–1.88 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.11 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.78 Å) and three longer (1.87 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.99 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 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 46–60°. There are a spread of Al–O bond distances ranging from 1.76–1.87 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.88 Å) and three longer (1.97 Å) Al–O bond length. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.87 Å) and three longer (1.98 Å) Al–O bond length. In the nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.75–1.89 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 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 to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. 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 rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 tetrahedra. 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 distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with three OMgAl3 tetrahedra, corners with two equivalent OMgAl3 trigonal pyramids, edges with two OMgAl3 tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with three OMgAl3 tetrahedra, corners with two equivalent OMgAl3 trigonal pyramids, edges with two equivalent OMgAl3 tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 trigonal pyramids that share corners with six OMgAl3 tetrahedra and corners with three equivalent OAl4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl6O10 by Materials Project

MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is one shorter (1.90 Å) and three longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There is one shorter (1.90 Å) and three longer (1.99 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is one shorter (1.92 Å) and three longer (1.95 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is three shorter (1.93 Å) and one longer (2.03 Å) Mg–O bond length. There are nineteen 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 45–59°. There are a spread of Al–O bond distances ranging from 1.75–1.86 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Al–O bond distances ranging from 1.75–1.85 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.03 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.11 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.77–1.89 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Al–O bond distances ranging from 1.75–1.90 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.99 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the eighteenth 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 1.80–2.12 Å. In the nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Al–O bond distances ranging from 1.75–1.88 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and 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 rectangular see-saw-like geometry to four 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 rectangular see-saw-like geometry to one Mg2+ and 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 trigonal pyramidal geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 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 distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Sn7S16 by Materials Project

Cu4Sn7S16 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve 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 a spread of Cu–S bond distances ranging from 2.52–2.59 Å. In the second 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°. All Cu–S bond lengths are 2.33 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are three shorter (2.26 Å) and one longer (2.71 Å) Cu–S bond lengths. In the fourth 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 a spread of Cu–S bond distances ranging from 2.53–2.58 Å. In the fifth 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. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Cu–S bond distances ranging from 2.26–2.71 Å. In the seventh 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 a spread of Cu–S bond distances ranging from 2.52–2.58 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are a spread of Cu–S bond distances ranging from 2.24–3.16 Å. In the ninth 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. In the tenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 36–67°. There are three shorter (2.23 Å) and one longer (3.09 Å) Cu–S bond lengths. In the eleventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are a spread of Cu–S bond distances ranging from 2.24–3.16 Å. In the twelfth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are three shorter (2.25 Å) and one longer (3.16 Å) Cu–S bond lengths. There are fifteen inequivalent Sn4+ sites. In the first 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. In the second 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. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are three shorter (2.56 Å) and three longer (2.65 Å) Sn–S bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two 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 2.57–2.66 Å. In the fifth 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 2.57–2.66 Å. In the sixth 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. In the seventh 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. In the eighth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. In the ninth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two 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 2.56–2.66 Å. In the tenth 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 2.57–2.66 Å. In the eleventh 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 2.57–2.66 Å. In the twelfth 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. In the thirteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two 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 2.56–2.66 Å. In the fifteenth 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. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three 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 rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the thirty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the thirty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Al34O56 by Materials Project

Mg5Al34O56 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Mg–O bond distances ranging from 1.86–2.02 Å. In the second Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Mg–O bond distances ranging from 1.87–1.98 Å. In the third Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Mg–O bond distances ranging from 1.93–1.96 Å. In the fourth Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Mg–O bond distances ranging from 1.92–2.01 Å. In the fifth Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 1.89–2.27 Å. There are twenty-seven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Al–O bond distances ranging from 1.72–2.12 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.12 Å. In the third Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.72–2.35 Å. In the fourth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Al–O bond distances ranging from 1.78–1.86 Å. In the fifth Al site, Al is bonded to six O 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 1.89–2.03 Å. In the sixth Al site, Al is bonded to six O 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 1.87–2.14 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.78–1.85 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.11 Å. In the ninth Al site, Al is bonded to six O 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 1.91–2.04 Å. In the tenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Al–O bond distances ranging from 1.75–1.93 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.12 Å. In the fourteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.81 Å) and one longer (1.87 Å) Al–O bond length. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.07 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.07 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the eighteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Al–O bond distances ranging from 1.75–1.99 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.99 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Al–O bond length. In the twenty-first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.99 Å. In the twenty-second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO4 trigonal pyramid, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.05 Å. In the twenty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO4 trigonal pyramid, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the twenty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the twenty-fifth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the twenty-sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.80–1.89 Å. In the twenty-seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Al–O bond distances ranging from 1.69–1.96 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Al atoms. In the second O site, O is bonded to four Al atoms to form a mixture of distorted edge and corner-sharing OAl4 tetrahedra. In the third O site, O is bonded to four Al atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to three Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Mg and two equivalent Al atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twentieth O site, O is bonded to one Mg and three Al atoms to form distorted OMgAl3 trigonal pyramids that share corners with two equivalent OAl4 tetrahedra, corners with two OMgAl3 trigonal pyramids, and edges with two OMgAl3 trigonal pyramids. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg and three Al atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fifth O site, O is bonded to one Mg and three Al atoms to form distorted OMgAl3 trigonal pyramids that share corners with two equivalent OAl4 tetrahedra, corners with two equivalent OMgAl3 trigonal pyramids, and edges with two equivalent OMgAl3 trigonal pyramids. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg and three Al atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Al atoms. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg and three Al atoms. In the twenty-ninth O site, O is bonded to four Al atoms to form distorted corner-sharing OAl4 tetrahedra. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Al atoms. In the thirty-first O site, O is bonded to one Mg and three Al atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the thirty-second O site, O is bonded to one Mg and three Al atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the thirty-third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirty-fourth O site, O is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga23N5O27 by Materials Project

Ga23N5O27 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ga–O bond distances ranging from 1.84–2.01 Å. In the second Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form distorted GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with five GaO6 octahedra. The Ga–N bond length is 2.00 Å. There are a spread of Ga–O bond distances ranging from 1.90–2.34 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with four GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.06 Å. In the fifth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.96 Å) and one longer (1.97 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.05–2.10 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.14 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with four GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.07 Å. In the eighth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. The Ga–N bond length is 1.89 Å. There are a spread of Ga–O bond distances ranging from 1.96–2.00 Å. In the ninth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 2.01–2.10 Å. In the tenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. Both Ga–N bond lengths are 1.97 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.14 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Ga–O bond distances ranging from 1.86–1.95 Å. In the twelfth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.07 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ga–O bond distances ranging from 1.91–1.94 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.95 Å) and one longer (1.96 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.08–2.12 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.95 Å. There are two shorter (2.05 Å) and three longer (2.06 Å) Ga–O bond lengths. In the sixteenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.93 Å. There are a spread of Ga–O bond distances ranging from 1.99–2.11 Å. In the seventeenth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. The Ga–N bond length is 1.88 Å. There is two shorter (1.92 Å) and one longer (1.93 Å) Ga–O bond length. In the eighteenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.08 Å. In the nineteenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaN2O4 octahedra. There is one shorter (1.96 Å) and one longer (1.97 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.07–2.11 Å. In the twentieth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. In the twenty-first Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. Both Ga–N bond lengths are 1.89 Å. There is one shorter (1.93 Å) and one longer (1.99 Å) Ga–O bond length. In the twenty-second Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.03–2.07 Å. In the twenty-third Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. The Ga–N bond length is 1.92 Å. There are a spread of Ga–O bond distances ranging from 1.85–1.98 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ga3+ atoms to form distorted NGa4 trigonal pyramids that share corners with two equivalent NGa4 tetrahedra and corners with two OGa4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ga3+ atoms to form distorted NGa4 tetrahedra that share corners with two equivalent NGa4 trigonal pyramids and corners with two OGa4 trigonal pyramids. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the thirteenth O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 tetrahedra, a cornercorner with one NGa4 trigonal pyramid, a cornercorner with one OGa4 trigonal pyramid, and edges with two OGa4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the seventeenth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 tetrahedra, a cornercorner with one NGa4 trigonal pyramid, a cornercorner with one OGa4 trigonal pyramid, and edges with two OGa4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twentieth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Ga3+ atoms to form distorted edge-sharing OGa4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.

36 MATERIALS SCIENCE↗