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DOE OSTI2020

Materials Data on MgAl2O4 by Materials Project

MgAl2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.93 Å) and one longer (2.01 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are three shorter (2.01 Å) and three longer (2.10 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is three shorter (1.93 Å) and one longer (1.97 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are three shorter (2.03 Å) and three longer (2.08 Å) Mg–O bond lengths. In the fifth 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 58–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Mg–O bond length. In the sixth 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 59–60°. All Mg–O bond lengths are 1.96 Å. In the seventh 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 59–61°. There is three shorter (1.98 Å) and one longer (1.99 Å) Mg–O bond length. In the eighth 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 59–60°. There is one shorter (1.95 Å) and three longer (1.96 Å) Mg–O bond length. In the ninth 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 59–60°. There is three shorter (1.96 Å) and one longer (1.97 Å) Mg–O bond length. In the tenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mg–O bond lengths are 1.96 Å. In the eleventh 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 59–60°. There is three shorter (1.96 Å) and one longer (1.98 Å) Mg–O bond length. In the twelfth 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 59–62°. There is three shorter (1.96 Å) and one longer (2.01 Å) Mg–O bond length. 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 MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.04 Å. In the second 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, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.07 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.84 Å) and one 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 MgO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.93 Å. In the fifth 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 two shorter (1.93 Å) and four longer (1.94 Å) Al–O bond length. In the sixth 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. All Al–O bond lengths are 1.94 Å. In the seventh 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 (1.93 Å) and three longer (1.94 Å) Al–O bond length. In the eighth 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 1.93–1.95 Å. In the ninth 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 (1.92 Å) and three longer (1.95 Å) Al–O bond length. In the tenth 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, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.99 Å. In the eleventh 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 (1.92 Å) and three longer (1.94 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is three shorter (1.83 Å) and one longer (1.86 Å) Al–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent 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 distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the seventh 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 eighth 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 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 to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the eleventh 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 twelfth 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 thirteenth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the fifteenth 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 sixteenth 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 seventeenth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the nineteenth 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 twentieth 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-first O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form corner-sharing OMgAl3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm5Al3Si9N20O by Materials Project

BaSm5Al3Si9N20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to six N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.11–3.26 Å. There are one shorter (2.99 Å) and one longer (3.08 Å) Ba–O bond lengths. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.35–2.53 Å. The Sm–O bond length is 2.36 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.47–2.79 Å. In the third Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.34–2.59 Å. The Sm–O bond length is 2.37 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.44–2.85 Å. In the fifth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.34–2.67 Å. The Sm–O bond length is 2.37 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Al–N bond distances ranging from 1.82–1.94 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Al–N bond distances ranging from 1.84–1.96 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Al–N bond distances ranging from 1.83–1.94 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Si–N bond distances ranging from 1.72–1.96 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.73–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Si–N bond distances ranging from 1.73–1.92 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Si–N bond distances ranging from 1.71–1.94 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Si–N bond distances ranging from 1.72–1.95 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.71–1.82 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Si–N bond distances ranging from 1.73–1.94 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–N bond distances ranging from 1.71–1.98 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NAlSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventh N3- site, N3- is bonded to one Sm3+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NSmAlSi2 tetrahedra. In the eighth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NAlSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the ninth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Sm3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Sm3+ and two Si4+ atoms. In the sixteenth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NSmAl2Si tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventeenth N3- site, N3- is bonded to one Sm3+, two Al3+, and one Si4+ atom to form corner-sharing NSmAl2Si tetrahedra. In the eighteenth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the nineteenth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the twentieth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with six NSm2AlSi tetrahedra and corners with two equivalent OBa2Sm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNiO3 by Materials Project

NiTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with seven TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six NiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Ti–O bond distances ranging from 1.86–2.23 Å. There are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Ni–O bond distances ranging from 2.05–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with eight TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ni–O bond distances ranging from 2.05–2.18 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the second O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OTi3Ni trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Ni2+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the fifth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 trigonal pyramids that share a cornercorner with one OTi2Ni2 trigonal pyramid and edges with two OTiNi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 trigonal pyramids that share corners with ten OTi3Ni trigonal pyramids and edges with four OTi2Ni2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the eighth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ni2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ni2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ni2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ni2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Ni2+ atoms. In the thirteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 trigonal pyramids that share corners with twelve OTi3Ni trigonal pyramids and edges with three OTi2Ni2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Ti4+ and three Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTiNi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ni2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 trigonal pyramids that share corners with six OTi2Ni2 trigonal pyramids and edges with three OTiNi3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN2O4 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sn–N bond distances ranging from 2.10–2.26 Å. There are one shorter (2.17 Å) and one longer (2.28 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sn–N bond distances ranging from 2.18–2.25 Å. The Sn–O bond length is 2.29 Å. In the third Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN5O octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sn–N bond distances ranging from 2.10–2.19 Å. Both Sn–O bond lengths are 2.34 Å. In the fourth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN5O octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Sn–N bond distances ranging from 2.12–2.17 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.31 Å. In the fifth Sn4+ site, Sn4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are one shorter (2.09 Å) and one longer (2.12 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.11–2.26 Å. In the sixth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Sn–N bond distances ranging from 2.15–2.30 Å. The Sn–O bond length is 2.36 Å. In the seventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.20 Å) and one longer (2.36 Å) Sn–O bond lengths. In the eighth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form SnN3O3 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sn–N bond distances ranging from 2.12–2.17 Å. There are a spread of Sn–O bond distances ranging from 2.16–2.25 Å. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN5O octahedra and edges with six SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.17 Å) and one longer (2.40 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sn–N bond distances ranging from 2.16–2.18 Å. There are one shorter (2.20 Å) and one longer (2.27 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN5O octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.12 Å) and two longer (2.20 Å) Sn–N bond lengths. There are one shorter (2.27 Å) and one longer (2.33 Å) Sn–O bond lengths. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN5O octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.22 Å. The Sn–O bond length is 2.43 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.17 Å) and one longer (2.33 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to six N3- atoms to form distorted SnN6 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Sn–N bond distances ranging from 2.13–2.29 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sn–N bond distances ranging from 2.15–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.12–2.31 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sn–N bond distances ranging from 2.08–2.24 Å. There are one shorter (2.22 Å) and one longer (2.32 Å) Sn–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with two NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with two NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with three NSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with two NSn4 tetrahedra, corners with four OSn4 trigonal pyramids, corners with six NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the third O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fourth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN3O3 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.08–2.19 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.25 Å) and one longer (2.28 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sn–N bond distances ranging from 2.16–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.29 Å. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Sn–N bond distances ranging from 2.09–2.20 Å. There are one shorter (2.29 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.11–2.21 Å. There are one shorter (2.24 Å) and one longer (2.36 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.10–2.14 Å. There are a spread of Sn–O bond distances ranging from 2.23–2.35 Å. In the seventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form SnN3O3 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are one shorter (2.14 Å) and two longer (2.16 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.15–2.24 Å. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–N bond distances ranging from 2.16–2.27 Å. The Sn–O bond length is 2.31 Å. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Sn–N bond distances ranging from 2.10–2.22 Å. There are one shorter (2.18 Å) and one longer (2.30 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Sn–N bond distances ranging from 2.11–2.25 Å. There are one shorter (2.15 Å) and one longer (2.29 Å) Sn–O bond lengths. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.24 Å. The Sn–O bond length is 2.45 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.22 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing SnN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Sn–N bond distances ranging from 2.18–2.24 Å. There are one shorter (2.13 Å) and one longer (2.25 Å) Sn–O bond lengths. In the fifteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.10–2.24 Å. The Sn–O bond length is 2.43 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sn–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.18 Å) and one longer (2.35 Å) Sn–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with five OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with five OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with six NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(WO3)6 by Materials Project

Na5(WO3)6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.82 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. There are two inequivalent W+5.17+ sites. In the first W+5.17+ site, W+5.17+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. In the second W+5.17+ site, W+5.17+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of W–O bond distances ranging from 1.97–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the second O2- site, O2- is bonded to three Na1+ and two W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the third O2- site, O2- is bonded to three Na1+ and two W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the fifth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with five ONa4W2 octahedra, corners with seventeen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with three ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with ten ONa4W2 octahedra, corners with nine ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four equivalent ONa3W2 square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four equivalent ONa3W2 square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 59–60°. In the eighth O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Co19O32 by Materials Project

Mg5Co19O32 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is three shorter (1.96 Å) and one 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 twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Mg–O bond lengths are 1.97 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.96 Å) and three longer (1.97 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.96 Å) and three longer (1.97 Å) Mg–O bond length. In the fifth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Mg–O bond lengths are 1.97 Å. There are eleven inequivalent Co+2.84+ sites. In the first Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the second Co+2.84+ site, Co+2.84+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six MgO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the third Co+2.84+ site, Co+2.84+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.95 Å) and three longer (1.96 Å) Co–O bond length. In the fourth Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six CoO6 octahedra. There is four shorter (1.93 Å) and two longer (1.94 Å) Co–O bond length. In the fifth Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the sixth Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the seventh Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the eighth Co+2.84+ site, Co+2.84+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Co–O bond lengths are 1.96 Å. In the ninth Co+2.84+ site, Co+2.84+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.95 Å) and three longer (1.96 Å) Co–O bond length. In the tenth Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the eleventh Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co+2.84+ atoms to form distorted OCo4 trigonal pyramids that share corners with two equivalent OMgCo3 tetrahedra, corners with ten OCo4 trigonal pyramids, an edgeedge with one OMgCo3 tetrahedra, and edges with two equivalent OCo4 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Co+2.84+ atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three equivalent Co+2.84+ atoms to form distorted OMgCo3 tetrahedra that share corners with three equivalent OMgCo3 tetrahedra, corners with nine OCo4 trigonal pyramids, and edges with three equivalent OMgCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Co+2.84+ atoms to form distorted OMgCo3 trigonal pyramids that share a cornercorner with one OMgCo3 tetrahedra, corners with eleven OCo4 trigonal pyramids, and edges with three OMgCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Mg2+ and three equivalent Co+2.84+ atoms to form distorted OMgCo3 tetrahedra that share corners with three equivalent OMgCo3 tetrahedra, corners with nine equivalent OMgCo3 trigonal pyramids, and edges with three equivalent OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Co+2.84+ atoms to form distorted OCo4 trigonal pyramids that share corners with twelve OCo4 trigonal pyramids and edges with three equivalent OMgCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Co+2.84+ atoms to form distorted OMgCo3 trigonal pyramids that share corners with twelve OMgCo3 trigonal pyramids and edges with three OCo4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Co+2.84+ atoms to form distorted OCo4 trigonal pyramids that share corners with twelve OMgCo3 trigonal pyramids and edges with three OCo4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Co+2.84+ atoms to form distorted OCo4 trigonal pyramids that share corners with twelve OCo4 trigonal pyramids and edges with three equivalent OMgCo3 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Co+2.84+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Co+2.84+ atoms to form distorted OMgCo3 trigonal pyramids that share a cornercorner with one OMgCo3 tetrahedra, corners with eleven OCo4 trigonal pyramids, and edges with three OMgCo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Mg2+ and three equivalent Co+2.84+ atoms to form distorted OMgCo3 trigonal pyramids that share corners with twelve OCo4 trigonal pyramids and edges with three equivalent OMgCo3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Co+2.84+ atoms to form distorted OCo4 trigonal pyramids that share corners with two equivalent OMgCo3 tetrahedra, corners with ten OCo4 trigonal pyramids, an edgeedge with one OMgCo3 tetrahedra, and edges with two equivalent OCo4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three equivalent Co+2.84+ atoms to form a mixture of distorted edge and corner-sharing OMgCo3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CrO3 by Materials Project

Li3CrO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO4 tetrahedra. There are five shorter (2.05 Å) and one longer (2.06 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO4 tetrahedra. All Cr–O bond lengths are 2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Sn–N bond distances ranging from 2.08–2.17 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.31 Å. In the second Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Sn–N bond distances ranging from 2.15–2.20 Å. There are one shorter (2.21 Å) and one longer (2.25 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Sn–N bond distances ranging from 2.09–2.21 Å. There are one shorter (2.30 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.16–2.23 Å. There are one shorter (2.15 Å) and one longer (2.31 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.12–2.21 Å. There are one shorter (2.17 Å) and one longer (2.33 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sn–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.28 Å) and one longer (2.32 Å) Sn–O bond lengths. In the seventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.23 Å. Both Sn–O bond lengths are 2.21 Å. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.16–2.22 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.24 Å. The Sn–O bond length is 2.35 Å. In the eleventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are one shorter (2.10 Å) and two longer (2.18 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.14–2.27 Å. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. The Sn–O bond length is 2.40 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sn–N bond distances ranging from 2.15–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.11–2.32 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.11–2.23 Å. The Sn–O bond length is 2.38 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sn–N bond distances ranging from 2.15–2.20 Å. There are two shorter (2.13 Å) and one longer (2.31 Å) Sn–O bond lengths. In the sixteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.26 Å. The Sn–O bond length is 2.37 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with seven OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with four NSn4 trigonal pyramids, and edges with four OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with seven OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with seven OSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with five NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the third O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with five NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the f

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Bi2C4SO16 by Materials Project

Na4C4Bi2SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 82–83°. There are a spread of Na–O bond distances ranging from 2.26–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–84°. There are a spread of Na–O bond distances ranging from 2.43–2.53 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–81°. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–84°. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–82°. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–83°. There are a spread of Na–O bond distances ranging from 2.39–2.59 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–84°. There are a spread of Na–O bond distances ranging from 2.27–2.61 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–80°. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–85°. There are a spread of Na–O bond distances ranging from 2.26–2.67 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–81°. There are a spread of Na–O bond distances ranging from 2.38–2.58 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.42–2.53 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–85°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Na–O bond distances ranging from 2.43–2.51 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–84°. There are a spread of Na–O bond distances ranging from 2.26–2.63 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.42 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.42 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.43 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.43 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with six NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with six NaO6 octahedra. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the seventeenth O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sb2C4SO16 by Materials Project

Na4C4Sb2SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–84°. There are a spread of Na–O bond distances ranging from 2.26–2.64 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–81°. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–82°. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Na–O bond distances ranging from 2.45–2.52 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.43–2.52 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–83°. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–84°. There are a spread of Na–O bond distances ranging from 2.42–2.53 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–84°. There are a spread of Na–O bond distances ranging from 2.25–2.61 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–85°. There are a spread of Na–O bond distances ranging from 2.24–2.63 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–81°. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–84°. There are a spread of Na–O bond distances ranging from 2.43–2.51 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–85°. There are a spread of Na–O bond distances ranging from 2.39–2.55 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–84°. There are a spread of Na–O bond distances ranging from 2.26–2.62 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.22–2.45 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.22–2.44 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.26–2.43 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.25–2.36 Å. In the fifth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.23–2.42 Å. In the sixth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.23–2.43 Å. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.22–2.41 Å. In the eighth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.24–2.43 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with six NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with six NaO6 octahedra. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12O7F17 by Materials Project

Mn12O7F17 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.58+ sites. In the first Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There is one shorter (1.94 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.21 Å. In the second Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.20 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.16 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.28 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are one shorter (2.02 Å) and one longer (2.06 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.05–2.21 Å. In the sixth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There is one shorter (1.91 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. In the seventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.07–2.19 Å. In the eighth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There is one shorter (1.96 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.11–2.25 Å. In the ninth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.21 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is one shorter (1.94 Å) and one longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.06–2.11 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are one shorter (2.00 Å) and one longer (2.01 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.06–2.22 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe31(CoC2)3 by Materials Project

Sm4Fe31(CoC2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.10–3.36 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) Sm–C bond lengths. In the second Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.11–3.36 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.14–3.37 Å. There are one shorter (2.50 Å) and two longer (2.51 Å) Sm–C bond lengths. In the fourth Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.12–3.36 Å. There are one shorter (2.50 Å) and two longer (2.51 Å) Sm–C bond lengths. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.75 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.75 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.66–2.75 Å. The Fe–Co bond length is 2.65 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.66–2.73 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Co bond lengths. In the fifth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe8Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. The Fe–Co bond length is 2.47 Å. In the sixth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe8Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe8Co2 cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. The Fe–Co bond length is 2.47 Å. In the seventh Fe site, Fe is bonded to two Sm, eight Fe, and two Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe3Co octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. Both Fe–Co bond lengths are 2.47 Å. In the eighth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. The Fe–Co bond length is 2.47 Å. In the ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe3Co octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.45 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe3Co octahedra, faces with four FeSm2Fe8Co2 cuboctahedra, and faces with four CSm2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.48 Å. The Fe–Co bond length is 2.47 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-seventh Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.90 Å. In the twenty-eighth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.90 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. In the thirty-first Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.88 Å. In the second Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.88 Å. In the third Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.87 Å. There are six inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the second C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe8Co2 cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two FeSm2Fe8Co2 cuboctahedra, corners with four CSm2Fe3Co octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the fifth C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the sixth C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4(FeO3)5 by Materials Project

BaSr4(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.84 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.97 Å) and four longer (1.99 Å) Fe–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with twenty-two OBa2Sr2Fe2 octahedra, edges with four OBaSr3Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form distorted OBaSr3Fe2 octahedra that share corners with twenty-two OBaSr3Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with eight OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.74 Å) and two longer (2.79 Å) O–Sr bond lengths. Both O–Fe bond lengths are 1.97 Å. In the third O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OBa2Sr2Fe2 octahedra, edges with four OBaSr3Fe2 octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Fermilab PIP-II machine protection system digitized data noise elimination scheme and its FPGA implementation

In Fermilab's PIP-II machine protection system, beam loss signals from various detectors are digitized at 125 MS/s. Noise from both high-frequency sources and low-frequency 60 Hz AC power equipment can contaminate the data. To suppress noise across these ranges—especially 60 Hz and its harmonics, which overlap with beam loss signal frequencies—advanced digital processing beyond standard filtering is required. Several real-time functional blocks were simulated and tested on an FPGA: (1) a dual time-constant discharging integrator filter, (2) a de-ripple baseline extraction and storage block, and (3) a fast-recovery discharging integrator. The nonlinear IIR integrator filter removes high-frequency noise and feeds into the baseline extractor. Upon detecting abrupt beam loss, it switches to a longer time constant to prevent baseline distortion. The de-ripple block calculates a valid baseline by averaging over multiple 60 Hz periods, storing results in a 4096-word FPGA RAM. This baseline is subtracted from raw data before integration by the fast-recovery block, which resets quickly after use. All blocks achieved expected performance and were successfully implemented on a low-cost FPGA.

Wu, Jinyuan [Fermilab]↗
DOE OSTI2023

Strontium Effects on the Formation of Iron-Intermetallic Phases in Secondary Al–9Si–0.6Fe Alloys

The presence and morphology of Fe-containing intermetallic phases affect the mechanical properties of aluminum alloys, especially in secondary Al–Si-based cast alloys. Although strontium (Sr) addition of 50 to 500 ppm is known to refine the needle-type eutectic silicon structure, the influence of Sr on the formation of Fe-intermetallic phases remains unclear. The present work investigates the combined additions of Sr and Mn to Al–9Si–0.6Fe–0.35Mg (All compositions are in wt pct except otherwise stated.) alloys on the formation of Fe-intermetallic phases at different solidification rates from ~ 1.5 to ~ 60 °C/s. Long and branched-type AlFeSi phase with size ranging from 50 to 120 µm are more common when solidified at the rate of 1.5 °C/s regardless of Sr and Mn additions. However, at the fast solidification rate of 60 °C/s, a 60 ppm Sr addition significantly reduced the average length of needle-shaped AlFeSi phase to less than 3 to 5 µm. Thermodynamic simulations have been performed using CALculation of PHAse Diagrams (CALPHAD) models to predict the formation of various phases and their possible interactions during solidification. The results indicated that the combination of a high solidification rate and about 60 ppm of Sr is beneficial to refining the δ-Al 3 FeSi 2 phase in Al–Si–Mg alloys containing 0.6 pctFe. As a result, this unexpected finding of Fe-intermetallic refinement by low Sr addition (~60 ppm) provides an important guide in designing secondary alloys for sustainable casting applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Growth and Characterization of Epitaxial FeWO 4 Thin Films with Controlled Oxygen Stoichiometry

Here, we report the growth of single-phase epitaxial FeWO 4 thin films, using plasma-assisted molecular beam epitaxy, and investigate structural, optical, and electronic properties. The FeWO 4 films grow in (100) orientation on c-plane sapphire (0001) substrates and exhibit 3 rotational twin variants where FeWO 4 [001] is aligned to sapphire [100] equivalent in-plane directions. X-ray diffraction measurements indicate that the epitaxial FeWO 4 (100) structure is optimized when 80-100 W of rf power is applied to an atomic oxygen source during growth, yielding films with minimal strain and impurity phases or other orientations. In films grown with 120 W of rf power, FeWO 4 crystallites develop inhomogeneous and homogeneous strains and are potentially contaminated with Fe 3+ oxide phase impurities. In films grown with 60 W of rf power, FeWO 4 crystallites do not form fully epitaxial layers. X-ray photoelectron spectroscopy indicates that the structural changes are correlated with the Fe 3+ /Fe 2+ oxidation state ratio increasing from 0.6-1.4 with rf power from 60-120 W. X-ray fluorescence spectroscopy indicates that the Fe/W composition ratio is also increasing from 1.1-1.8 with rf power from 60-120 W. Ultraviolet and visible optical absorption spectra indicate a 1.8 ± 0.1 eV band gap with an additional interband absorption feature at 3.1 ± 0.1 eV in the 80-100 W films, with similar onsets observed in the 60 W films. In the 120 W films, the higher lying transition is shifted to 2.7 ± 0.1 eV due to the Fe 3+ enrichment. Electrical resistivity decreases over 2 orders of magnitude with oxidation from 10 4 -10 5 Ω cm in 60 W films to 120 ± 10 Ω cm in 120 W films. Thermopower measurements show p-type to n-type conductivity conversion when oxidation states shift from Fe 2+ majority in the 100 W films to Fe 3+ majority in the 120 W films. We conclude that electron polaron hopping driven by Fe 3+ is a dominant transport mechanism and a source of n-type conductivity in overoxidized FeWO 4 films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Implications of Electron Transport Layer and Back Metal Contact Variations in Tin–Lead Perovskite Solar Cells Assessed by Spectroscopic Ellipsometry and External Quantum Efficiency

The structural and optical properties of hybrid organic–inorganic metal halide perovskite solar cells are measured by spectroscopic ellipsometry to reveal an optically distinct interfacial layer among the back contact metal, charge transport, and absorber layers. Understanding how this interfacial layer impacts performance is essential for developing higher performing solar cells. Here, this interfacial layer is modeled by Bruggeman effective medium approximations (EMAs) to contain perovskite, C 60 , BCP, and metal. External quantum efficiency (EQE) simulations that consider scattering, electronic losses, and the formation of nonparallel interfaces are created with input derived from ellipsometry structural-optical models and compared with experimental EQE to estimate optical losses. This nonplanar interface causes optical losses in short circuit current density (JSC) of up to 1.2 mA cm –2 . A study of glass/C 60 /SnO 2 /Ag or Cu and glass/C 60 /BCP/Ag film stacks shows that C 60 and BCP mix, but replacing BCP with SnO 2 can prevent mixing between the ETLs to prevent contact between C 60 and back contact metal and enable the formation of a planar interface between ETLs and back contact metals.

14 SOLAR ENERGY↗