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DOE OSTI2020

Materials Data on LiNi9S10 by Materials Project

LiNi9S10 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Li–S bond distances ranging from 2.46–2.52 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Li–S bond distances ranging from 2.46–2.53 Å. There are eighteen inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.34–2.47 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ni–S bond distances ranging from 2.28–2.46 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.41 Å. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.43 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.51 Å. In the sixth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.29–2.52 Å. In the seventh Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.34–2.42 Å. In the eighth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.31–2.41 Å. In the ninth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.28–2.46 Å. In the tenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.29–2.52 Å. In the eleventh Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.34–2.48 Å. In the twelfth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.42 Å. In the thirteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.42 Å. In the fourteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.48 Å. In the fifteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.41 Å. In the sixteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.34–2.47 Å. In the seventeenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.41 Å. In the eighteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.51 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the eighteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the twentieth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa11Mg3Ga9O34 by Materials Project

SrMg3La11Ga9O34 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.95 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mg–O bond distances ranging from 1.93–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids and corners with three equivalent GaO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.91–2.08 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Mg–O bond distances ranging from 1.93–2.05 Å. There are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.48 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.54 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.59 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.60 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.61 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.59 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.59 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.59 Å. In the ninth La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.60 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.56 Å. In the eleventh La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.56 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.82–2.01 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Ga–O bond distances ranging from 1.90–2.05 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 1.99–2.07 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.94–2.06 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, two La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9B3C6Br5 by Materials Project

Ce9B3C6Br5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Ce+3.11+ sites. In the first Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the second Ce+3.11+ site, Ce+3.11+ is bonded in a 10-coordinate geometry to two equivalent B1-, four C+3.33-, and four Br1- atoms. Both Ce–B bond lengths are 2.65 Å. All Ce–C bond lengths are 2.70 Å. There are two shorter (3.21 Å) and two longer (3.57 Å) Ce–Br bond lengths. In the third Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.33 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the fourth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.32 Å) Ce–Br bond lengths. In the fifth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.40 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.25 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the sixth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.33 Å) Ce–Br bond lengths. In the seventh Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the eighth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.77 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.33 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the ninth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.33 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.32 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the tenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.33 Å) Ce–Br bond lengths. In the eleventh Ce+3.11+ site, Ce+3.11+ is bonded in a 10-coordinate geometry to two equivalent B1-, four C+3.33-, and four Br1- atoms. Both Ce–B bond lengths are 2.65 Å. All Ce–C bond lengths are 2.69 Å. There are two shorter (3.21 Å) and two longer (3.57 Å) Ce–Br bond lengths. In the twelfth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.26 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the thirteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.32 Å) and one longer (3.39 Å) Ce–Br bond lengths. In the fourteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.26 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the fifteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.13 Å) and one longer (3.32 Å) Ce–Br bond lengths. In the sixteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the seventeenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.25 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the eighteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted bent 150 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.52 Å. In the second B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the third B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.54 Å. In the fourth B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the fifth B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the sixth B1- site, B1- is bonded in a distorted bent 150 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.52 Å. There are twelve inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the second C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the third C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the fourth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the fifth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the sixth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the seventh C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the eighth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the ninth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the tenth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the eleventh C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the twelfth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the sixth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the seventh Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the eighth Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the ninth Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the tenth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U11Se20 by Materials Project

U11Se20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent U+3.64+ sites. In the first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.97 Å. In the second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.21 Å. In the third U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.16 Å. In the fourth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.17 Å. In the fifth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.24 Å. In the sixth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.18 Å. In the seventh U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.20 Å. In the eighth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the ninth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.16 Å. In the tenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.99 Å. In the eleventh U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.00 Å. In the twelfth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.97 Å. In the thirteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.16 Å. In the fourteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the fifteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.23 Å. In the sixteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.20 Å. In the seventeenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.17 Å. In the eighteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the nineteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.25 Å. In the twentieth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.18 Å. In the twenty-first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.00 Å. In the twenty-second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.99 Å. There are forty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share a cornercorner with one SeU5 trigonal bipyramid, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the second Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with three SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. In the third Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the fifth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with three SeU5 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with two equivalent SeU5 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the tenth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and an edgeedge with one SeU5 trigonal bipyramid. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the sixteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the seventeenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the nineteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the twentieth Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-first Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with three SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-second Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share a cornercorner with one SeU5 trigonal bipyramid, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-third Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-seventh Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with two equivalent SeU5 trigonal bipyramids. In the twenty-eighth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and an edgeedge with one SeU5 trigonal bipyramid. In the twenty-ninth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with three SeU5 trigonal bipyramids. In the thirtieth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the thirty-first Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the thirty-second Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-fourth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-seventh Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-eighth Se2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MoO3 by Materials Project

Li2MoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.11–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.15–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Li–O bond distances ranging from 2.15–2.33 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.11–2.39 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.10–2.25 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.15–2.23 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. There are eight inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mo–O bond distances ranging from 1.86–2.14 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mo–O bond distances ranging from 1.96–2.18 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mo–O bond distances ranging from 2.03–2.15 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mo–O bond distances ranging from 1.94–2.17 Å. In the sixth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mo–O bond distances ranging from 2.03–2.18 Å. In the seventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.98–2.18 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mo–O bond distances ranging from 2.12–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the second O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the fifth O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the ninth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form OLi4Mo2 octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form OLi5Mo octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighteenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the nineteenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the twentieth O2- site, O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg21FeSi12(HO16)3 by Materials Project

Mg21FeSi12(HO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.46 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.09 Å. In the fourth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.93–2.35 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the sixth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with three SiO4 tetrahedra, corners with two equivalent SiO5 trigonal bipyramids, an edgeedge with one FeO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.31 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Mg–O bond distances ranging from 2.05–2.46 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.50 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.38 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. In the thirteenth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.32 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with four MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.13–2.28 Å. In the fifteenth Mg site, Mg is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.03 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.51 Å. In the seventeenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. In the eighteenth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.26 Å. In the nineteenth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with six SiO4 tetrahedra and an edgeedge with one FeO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the twentieth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. In the twenty-first Mg site, Mg is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.66 Å. Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with three SiO4 tetrahedra, corners with two equivalent SiO5 trigonal bipyramids, and edges with two MgO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Si–O bond distances ranging from 1.65–1.75 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Si–O bond distances ranging from 1.72–2.31 Å. In the fourth Si site, Si is bonded to five O atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.70–1.98 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–79°. There are a spread of Si–O bond distances ranging from 1.63–1.81 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO5 square pyramids, corners with three MgO5 square pyramids, and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent MgO5 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. In the tenth Si site, Si is bonded to five O atoms to form SiO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent FeO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.68–1.80 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one FeO5 square pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg3Si tetrahedra and edges with two equivalent OMg5 square pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a 5-coordinate geometry to three Mg and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Si atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded to three Mg and one Si atom to form distorted OMg3Si tetrahedra that share a cornercorner with one OMg3FeSi trigonal bipyramid and a cornercorner with one OMg4 trigonal pyramid. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Mg and one Si atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Si atoms. In the sixteenth O site, O is bonded to four Mg atoms to form distorted OMg4 trigonal pyramids that share a cornercorner with one OMg3Si tetrahedra, a cornercorner with one OMg5 trigonal bipyramid, and an edgeedge with one OMg5 trigonal bipyramid. In the seventeenth O site, O is bonded in a water-like geometry to two Si atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Mg, one Si, and one H atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Mg, one Fe, and one Si atom. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Si atom. In the twenty-third O site, O is bonded in a T-shaped geometry to two Mg and one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the seventeenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the eighteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the twentieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the twenty-first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the twenty-second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the twenty-third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the twenty-fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the twenty-fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the twenty-sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the twenty-seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the twenty-eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the twenty-ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the thirtieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the thirty-first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the thirty-second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the nineteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-second O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-first O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fortieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the forty-second O2- site, O2- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl22O34 by Materials Project

PrAl22O34 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.54–3.24 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.09 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.85 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.81 Å) and one longer (1.82 Å) Al–O bond length. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is one shorter (1.72 Å) and three longer (1.79 Å) Al–O bond length. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.01 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.01 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the sixteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the seventeenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Al–O bond distances ranging from 1.81–1.86 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Pr and two Al atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Pr and three Al atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the nineteenth O site, O is bonded to one Pr and three Al atoms to form distorted corner-sharing OPrAl3 tetrahedra. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-third O site, O is bonded to one Pr and three Al atoms to form distorted corner-sharing OPrAl3 tetrahedra. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Pr and two Al atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4(RuO4)3 by Materials Project

Sr4(RuO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.88 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.90 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, corners with two equivalent RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with five RuO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sr–O bond distances ranging from 2.64–3.09 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, corners with two equivalent RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with five RuO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sr–O bond distances ranging from 2.60–3.02 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sr–O bond distances ranging from 2.62–3.11 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.86 Å. In the tenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.92 Å. In the eleventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.86 Å. In the twelfth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.91 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with six SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sr–O bond distances ranging from 2.63–3.07 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with six SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sr–O bond distances ranging from 2.64–3.08 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.11 Å. There are twelve inequivalent Ru+5.33+ sites. In the first Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ru–O bond distances ranging from 1.87–2.00 Å. In the second Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.04 Å. In the third Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ru–O bond distances ranging from 1.85–2.08 Å. In the fourth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ru–O bond distances ranging from 1.85–2.09 Å. In the fifth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.00 Å. In the sixth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.04 Å. In the seventh Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.03 Å. In the eighth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.87–1.99 Å. In the ninth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ru–O bond distances ranging from 1.87–2.03 Å. In the tenth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.87–2.00 Å. In the eleventh Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.06 Å. In the twelfth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Ru+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+5.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geomet

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2P2O7 by Materials Project

Sn2P2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.39–2.59 Å. In the second Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.32–2.72 Å. In the third Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.43–2.54 Å. In the fourth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.38–2.53 Å. In the fifth Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.35–2.64 Å. In the sixth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.41–2.57 Å. In the seventh Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.36–2.60 Å. In the eighth Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.33–2.73 Å. In the ninth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.43–2.52 Å. In the tenth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.42–2.56 Å. In the eleventh Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.33–2.65 Å. In the twelfth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.41–2.56 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with four SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with three SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one SnO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two SnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one SnO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two SnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with three SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with four SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There is three shorter (1.54 Å) and one longer (1.63 Å) P–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fortieth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9(NiO2)10 by Materials Project

Li9(NiO2)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.10 Å) and four longer (2.13 Å) Li–O bond lengths. There are six inequivalent Ni+3.10+ sites. In the first Ni+3.10+ site, Ni+3.10+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the second Ni+3.10+ site, Ni+3.10+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the third Ni+3.10+ site, Ni+3.10+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.89–2.13 Å. In the fourth Ni+3.10+ site, Ni+3.10+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (1.91 Å) and two longer (2.13 Å) Ni–O bond lengths. In the fifth Ni+3.10+ site, Ni+3.10+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ni–O bond distances ranging from 1.88–2.14 Å. In the sixth Ni+3.10+ site, Ni+3.10+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ni–O bond lengths are 1.89 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with eight OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with eight OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to two Li1+ and three Ni+3.10+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2Ni3 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.10+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, and edges with eight OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.10+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, and edges with eight OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with eight OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with ten OLi3Ni3 octahedra, and edges with two equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two OLi2Ni3 square pyramids, edges with ten OLi3Ni3 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to three Li1+ and three Ni+3.10+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with eight OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3FeO8 by Materials Project

Li2Cr3FeO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. There are six inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Cr–O bond distances ranging from 1.93–2.01 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.90–2.02 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCr2Fe trigonal pyramids, and edges with five OLi2Cr2Fe square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form OLiCr2Fe trigonal pyramids that share corners with seven OLi2Cr2Fe square pyramids, corners with two OLiCrFe2 trigonal pyramids, and edges with three OLi2Cr2Fe square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCrFe2 trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and an edgeedge with one OLiCr2Fe trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, and two Fe3+ atoms to form OLiCrFe2 trigonal pyramids that share corners with seven OLi2Cr2Fe square pyramids, a cornercorner with one OLiCr2Fe trigonal pyramid, and edges with three OLi2Cr2Fe square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, edges with five OLi2Cr2Fe square pyramids, and edges with three OLiCr2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the eighth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCr2Fe trigonal pyramids, and edges with five OLi2Cr2Fe square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Cr+3.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with two OLiCr2Fe trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and an edgeedge with one OLiCrFe2 trigonal pyramid. In the tenth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with two OLiCr2Fe trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and edges with two OLiCr2Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.67+, and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form OLiCr3 trigonal pyramids that share corners with seven OLi2Cr2Fe square pyramids, a cornercorner with one OLiCr2Fe trigonal pyramid, and edges with three OLi2Cr2Fe square pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCr2Fe trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and edges with two OLiCrFe2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and three Cr+3.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with four OLiCr2Fe trigonal pyramids, and edges with five OLi2Cr2Fe square pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ti–N bond distances ranging from 1.95–1.99 Å. There are a spread of Ti–O bond distances ranging from 2.07–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 pentagonal pyramids that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–N bond distances ranging from 1.94–2.03 Å. There are a spread of Ti–O bond distances ranging from 2.04–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN5O octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are one shorter (1.97 Å) and two longer (2.03 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 2.02–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN5O octahedra, edges with four TiN3O3 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are one shorter (2.11 Å) and one longer (2.16 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–N bond distances ranging from 1.94–2.04 Å. There are a spread of Ti–O bond distances ranging from 2.03–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra, edges with four TiN3O3 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 2.00–2.10 Å. The Ti–O bond length is 2.13 Å. In the seventh Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–N bond distances ranging from 1.99–2.06 Å. There are two shorter (2.03 Å) and one longer (2.08 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–N bond distances ranging from 1.95–2.07 Å. There are one shorter (2.08 Å) and one longer (2.15 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ti–N bond distances ranging from 2.01–2.09 Å. The Ti–O bond length is 2.12 Å. In the tenth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–N bond distances ranging from 1.97–2.09 Å. There are a spread of Ti–O bond distances ranging from 2.03–2.10 Å. In the eleventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. There are one shorter (2.11 Å) and one longer (2.15 Å) Ti–O bond lengths. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–N bond distances ranging from 1.95–2.07 Å. The Ti–O bond length is 2.17 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–N bond distances ranging from 2.01–2.09 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Ti–O bond lengths. In the fourteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–N bond distances ranging from 2.00–2.06 Å. The Ti–O bond length is 2.12 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 1.98–2.09 Å. There are one shorter (2.09 Å) and one longer (2.13 Å) Ti–O bond lengths. In the sixteenth Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–N bond distances ranging from 2.05–2.10 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with eleven NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with eleven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with six NTi4 trigonal pyramids, corners with six OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with six NTi4 trigonal pyramids, corners with six OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with eleven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with six NTi4 trigonal pyramids, corners with six OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with six NTi4 trigonal pyramids, corners with six OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with six NTi4 trigonal pyramids, corners with six OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with six NTi4 trigonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5N5O2 by Materials Project

Zr5N5O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with four equivalent ZrN5O2 pentagonal bipyramids, edges with five ZrN5O octahedra, and an edgeedge with one ZrN5O2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–60°. There are two shorter (2.19 Å) and three longer (2.25 Å) Zr–N bond lengths. The Zr–O bond length is 2.22 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.30–2.47 Å. Both Zr–O bond lengths are 2.24 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and two equivalent O2- atoms to form distorted ZrN5O2 pentagonal bipyramids that share corners with eight ZrN5O octahedra, edges with four ZrN5O octahedra, and faces with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Zr–N bond distances ranging from 2.28–2.43 Å. There are one shorter (2.25 Å) and one longer (2.27 Å) Zr–O bond lengths. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, and edges with five ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 3–59°. There are a spread of Zr–N bond distances ranging from 2.19–2.26 Å. The Zr–O bond length is 2.19 Å. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with two ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, edges with two equivalent ZrN4O2 octahedra, and edges with three equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.23 Å) and two longer (2.24 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.15 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Zr+3.80+ atoms. In the second N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 square pyramids that share corners with four equivalent OZr4 tetrahedra, corners with six NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the third N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with five OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, an edgeedge with one OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with five OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one OZr4 tetrahedra, and edges with five NZr5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with four equivalent OZr4 tetrahedra, corners with four NZr5 trigonal bipyramids, edges with three equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with three NZr5 trigonal bipyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr+3.80+ atoms to form distorted OZr4 tetrahedra that share corners with three OZr4 tetrahedra, corners with nine NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, and edges with two NZr5 trigonal bipyramids. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form distorted OZr4 tetrahedra that share corners with four equivalent NZr5 square pyramids, corners with three OZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, and edges with three NZr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.21 Å. There are one shorter (2.24 Å) and one longer (2.29 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–N bond distances ranging from 2.13–2.15 Å. There are a spread of Hf–O bond distances ranging from 2.09–2.24 Å. In the third Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–N bond distances ranging from 2.10–2.20 Å. There are one shorter (2.12 Å) and two longer (2.19 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.15 Å. There are one shorter (2.32 Å) and one longer (2.35 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Hf–N bond distances ranging from 2.09–2.19 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.19 Å. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.21 Å. In the eighth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.20 Å. The Hf–O bond length is 2.31 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Hf–N bond distances ranging from 2.08–2.19 Å. There are one shorter (2.30 Å) and one longer (2.31 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.14 Å) and one longer (2.19 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are one shorter (2.11 Å) and two longer (2.15 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. The Hf–O bond length is 2.33 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. The Hf–O bond length is 2.28 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.07–2.12 Å. There are a spread of Hf–O bond distances ranging from 2.16–2.32 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.28 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.24 Å. The Hf–O bond length is 2.24 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, edges with two NHf4 tetrahedra, and an edgeedge with one NHf4 trigonal pyramid. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyram

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2(P2O7)2 by Materials Project

Li3Fe2(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.95 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.71 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.82–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.93–2.27 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.39 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.85–2.58 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.46 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.83–1.98 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.71 Å. In the twelfth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.37 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.21 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.23 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.25 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.27 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two FeO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, and a cornercor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3(BO3)3 by Materials Project

Li2Mn3(BO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with five MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, corners with two LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, corners with two LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with five MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. There are twelve inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.01–2.27 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.22 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.30 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.02–2.20 Å. In the seventh Mn+2.33+ site, Mn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.24 Å. In the eighth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.25 Å. In the ninth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.21 Å. In the tenth Mn+2.33+ site, Mn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.38 Å. In the eleventh Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.01–2.19 Å. In the twelfth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.00–2.27 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.33+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the nineteenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.33+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with three OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np3S5 by Materials Project

Np3S5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Np+3.33+ sites. In the first Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.78–2.99 Å. In the second Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.78–2.99 Å. In the third Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.78–2.99 Å. In the fourth Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.77–3.00 Å. In the fifth Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.66–2.82 Å. In the sixth Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.65–2.83 Å. In the seventh Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.64–2.82 Å. In the eighth Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.64–2.83 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with two equivalent SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with two equivalent SNp4 trigonal pyramids. In the second S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with two equivalent SNp4 trigonal pyramids. In the third S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with four SNp4 trigonal pyramids. In the fourth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with two equivalent SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with four SNp4 trigonal pyramids. In the fifth S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with eight SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, and a faceface with one SNp5 square pyramid. In the sixth S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with six SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the seventh S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with six SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the eighth S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Np+3.33+ atoms. In the tenth S2- site, S2- is bonded to four Np+3.33+ atoms to form distorted SNp4 trigonal pyramids that share corners with six SNp5 square pyramids, corners with two SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, and an edgeedge with one SNp4 trigonal pyramid. In the eleventh S2- site, S2- is bonded to four Np+3.33+ atoms to form distorted SNp4 trigonal pyramids that share corners with six SNp5 square pyramids, corners with two SNp5 trigonal bipyramids, corners with six SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, and an edgeedge with one SNp4 trigonal pyramid. In the twelfth S2- site, S2- is bonded to four Np+3.33+ atoms to form distorted SNp4 trigonal pyramids that share corners with six SNp5 square pyramids, corners with two SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with three SNp5 square pyramids, and edges with two SNp5 trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with four SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the fourteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with two equivalent SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the fifteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with two equivalent SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with four SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the sixteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with four SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with four SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid.

36 MATERIALS SCIENCE↗