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DOE OSTI2020

Materials Data on Bi26Mo10O69 by Materials Project

Bi26Mo10O69 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–1.98 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fourth Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fifth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.61 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.73 Å. In the third Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. In the fourth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.37 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. In the sixth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.56 Å. In the seventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.65 Å. In the eighth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.43 Å. In the ninth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.74 Å. In the tenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.64 Å. In the eleventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.74 Å. In the twelfth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.66 Å. In the thirteenth Bi site, Bi is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.30 Å) and two longer (2.35 Å) Bi–O bond lengths. In the fourteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. There are thirty-five inequivalent O sites. In the first O site, O is bonded to four Bi atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O site, O is bonded to four Bi atoms to form edge-sharing OBi4 tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Bi atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Mo and two Bi atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the thirtieth O site, O is bonded in a linear geometry to one Mo and one Bi atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to one Mo and two Bi atoms. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-fifth O site, O is bonded in a linear geometry to two equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3O7 by Materials Project

Li4Mn3O7 is Caswellsilverite-like structured and 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 a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.08–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.47 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.14–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mn–O bond distances ranging from 1.90–2.26 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Mn–O bond distances ranging from 1.95–2.35 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to four Li1+ and two Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al2As3 by Materials Project

Na2Al2As3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six As+2.67- atoms to form distorted NaAs6 octahedra that share corners with eight AlAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs6 octahedra, edges with four AlAs4 tetrahedra, and edges with two NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 3.01–3.32 Å. In the second Na1+ site, Na1+ is bonded to five As+2.67- atoms to form distorted NaAs5 trigonal bipyramids that share a cornercorner with one NaAs6 octahedra, corners with six AlAs4 tetrahedra, a cornercorner with one NaAs5 trigonal bipyramid, an edgeedge with one NaAs6 octahedra, edges with four AlAs4 tetrahedra, and edges with two NaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 83°. There are a spread of Na–As bond distances ranging from 3.04–3.20 Å. In the third Na1+ site, Na1+ is bonded to five As+2.67- atoms to form distorted NaAs5 trigonal bipyramids that share corners with four equivalent NaAs6 octahedra, corners with seven AlAs4 tetrahedra, a cornercorner with one NaAs5 trigonal bipyramid, an edgeedge with one NaAs6 octahedra, edges with three AlAs4 tetrahedra, and edges with two NaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–105°. There are a spread of Na–As bond distances ranging from 3.07–3.29 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As+2.67- atoms. There are a spread of Na–As bond distances ranging from 2.86–3.31 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four As+2.67- atoms to form AlAs4 tetrahedra that share a cornercorner with one NaAs6 octahedra, corners with five AlAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs6 octahedra, an edgeedge with one AlAs4 tetrahedra, and an edgeedge with one NaAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Al–As bond distances ranging from 2.47–2.60 Å. In the second Al3+ site, Al3+ is bonded to four As+2.67- atoms to form AlAs4 tetrahedra that share corners with two equivalent NaAs6 octahedra, corners with five AlAs4 tetrahedra, corners with two NaAs5 trigonal bipyramids, edges with two equivalent NaAs6 octahedra, an edgeedge with one AlAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Al–As bond distances ranging from 2.49–2.51 Å. In the third Al3+ site, Al3+ is bonded to four As+2.67- atoms to form AlAs4 tetrahedra that share corners with three equivalent NaAs6 octahedra, corners with five AlAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, an edgeedge with one NaAs6 octahedra, an edgeedge with one AlAs4 tetrahedra, and edges with two NaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–57°. There are a spread of Al–As bond distances ranging from 2.47–2.55 Å. In the fourth Al3+ site, Al3+ is bonded to four As+2.67- atoms to form AlAs4 tetrahedra that share corners with two equivalent NaAs6 octahedra, corners with five AlAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, an edgeedge with one AlAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Al–As bond distances ranging from 2.50–2.55 Å. There are six inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 6-coordinate geometry to three Na1+ and three Al3+ atoms. In the second As+2.67- site, As+2.67- is bonded to four Na1+ and three Al3+ atoms to form distorted edge-sharing AsNa4Al3 pentagonal bipyramids. In the third As+2.67- site, As+2.67- is bonded to four Na1+ and three Al3+ atoms to form distorted edge-sharing AsNa4Al3 pentagonal bipyramids. In the fourth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to four Na1+, two Al3+, and one As+2.67- atom. The As–As bond length is 2.54 Å. In the fifth As+2.67- site, As+2.67- is bonded in a 6-coordinate geometry to three Na1+ and three Al3+ atoms. In the sixth As+2.67- site, As+2.67- is bonded in a 6-coordinate geometry to three Na1+, two Al3+, and one As+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm8S11 by Materials Project

Tm8S11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with five TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 Å. In the second Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with five TmS6 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of Tm–S bond distances ranging from 2.65–2.78 Å. In the third Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of Tm–S bond distances ranging from 2.72–2.90 Å. In the fourth Tm site, Tm is bonded in a 6-coordinate geometry to eight S atoms. There are a spread of Tm–S bond distances ranging from 2.70–3.38 Å. In the fifth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.66 Å) and four longer (2.70 Å) Tm–S bond lengths. There are six inequivalent S sites. In the first S site, S is bonded in a distorted rectangular see-saw-like geometry to five Tm atoms. In the second S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share a cornercorner with one STm4 tetrahedra, corners with four equivalent STm5 trigonal bipyramids, and edges with five STm5 trigonal bipyramids. In the third S site, S is bonded to five Tm atoms to form a mixture of edge and corner-sharing STm5 trigonal bipyramids. In the fourth S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with two equivalent STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm5 trigonal bipyramids. In the fifth S site, S is bonded to four Tm atoms to form STm4 tetrahedra that share corners with two equivalent STm4 tetrahedra, corners with ten STm5 trigonal bipyramids, and edges with two equivalent STm5 trigonal bipyramids. In the sixth S site, S is bonded in a distorted rectangular see-saw-like geometry to four Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SiSe4 by Materials Project

Na3SiSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se+1.75- atoms to form distorted NaSe6 octahedra that share a cornercorner with one NaSe6 octahedra, corners with four SiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with four NaSe6 octahedra, an edgeedge with one SiSe4 tetrahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–Se bond distances ranging from 2.86–3.47 Å. In the second Na1+ site, Na1+ is bonded to six Se+1.75- atoms to form distorted NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four SiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three NaSe6 octahedra, an edgeedge with one SiSe4 tetrahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of Na–Se bond distances ranging from 2.92–3.63 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se+1.75- atoms. There are a spread of Na–Se bond distances ranging from 2.92–3.34 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.75- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.36 Å. In the fifth Na1+ site, Na1+ is bonded to five Se+1.75- atoms to form NaSe5 trigonal bipyramids that share corners with four NaSe6 octahedra, corners with three SiSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one SiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–91°. There are a spread of Na–Se bond distances ranging from 2.93–3.19 Å. In the sixth Na1+ site, Na1+ is bonded to six Se+1.75- atoms to form NaSe6 octahedra that share corners with three NaSe6 octahedra, corners with two equivalent SiSe4 tetrahedra, edges with five NaSe6 octahedra, edges with two SiSe4 tetrahedra, and edges with three equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Na–Se bond distances ranging from 3.05–3.24 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se+1.75- atoms to form SiSe4 tetrahedra that share corners with four NaSe6 octahedra, corners with two equivalent NaSe5 trigonal bipyramids, and edges with three NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–72°. There are a spread of Si–Se bond distances ranging from 2.26–2.37 Å. In the second Si4+ site, Si4+ is bonded to four Se+1.75- atoms to form SiSe4 tetrahedra that share corners with six NaSe6 octahedra, a cornercorner with one NaSe5 trigonal bipyramid, an edgeedge with one NaSe6 octahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–78°. There are a spread of Si–Se bond distances ranging from 2.27–2.36 Å. There are eight inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded to four Na1+ and one Si4+ atom to form distorted SeNa4Si trigonal bipyramids that share a cornercorner with one SeNa5Si octahedra, edges with three SeNa5Si octahedra, and an edgeedge with one SeNa4Si trigonal bipyramid. The corner-sharing octahedral tilt angles are 17°. In the second Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three Na1+, one Si4+, and one Se+1.75- atom. The Se–Se bond length is 2.43 Å. In the third Se+1.75- site, Se+1.75- is bonded to five Na1+ and one Si4+ atom to form distorted SeNa5Si octahedra that share corners with two SeNa5Si octahedra, edges with six SeNa5Si octahedra, and an edgeedge with one SeNa4Si trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–24°. In the fourth Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the fifth Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to two Na1+, one Si4+, and one Se+1.75- atom. In the sixth Se+1.75- site, Se+1.75- is bonded to five Na1+ and one Si4+ atom to form distorted SeNa5Si octahedra that share corners with two SeNa5Si octahedra, a cornercorner with one SeNa4Si trigonal bipyramid, edges with six SeNa5Si octahedra, and an edgeedge with one SeNa4Si trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–11°. In the seventh Se+1.75- site, Se+1.75- is bonded to five Na1+ and one Si4+ atom to form distorted SeNa5Si octahedra that share corners with two SeNa5Si octahedra, edges with four SeNa5Si octahedra, and an edgeedge with one SeNa4Si trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–24°. In the eighth Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4GeN4 by Materials Project

Ca4GeN4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with three equivalent CaN5 square pyramids, corners with three equivalent GeN4 tetrahedra, corners with six CaN5 trigonal bipyramids, an edgeedge with one GeN4 tetrahedra, edges with four CaN5 trigonal bipyramids, and a faceface with one CaN5 square pyramid. There are a spread of Ca–N bond distances ranging from 2.42–2.67 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with three equivalent CaN5 square pyramids, corners with three equivalent GeN4 tetrahedra, corners with seven CaN5 trigonal bipyramids, an edgeedge with one CaN5 square pyramid, an edgeedge with one GeN4 tetrahedra, and edges with four CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.34–2.62 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with two equivalent CaN5 square pyramids, a cornercorner with one GeN4 tetrahedra, corners with nine CaN5 trigonal bipyramids, edges with two equivalent GeN4 tetrahedra, edges with three CaN5 trigonal bipyramids, and a faceface with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.41–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 trigonal bipyramids that share corners with three equivalent CaN5 square pyramids, a cornercorner with one GeN4 tetrahedra, corners with five CaN5 trigonal bipyramids, edges with two equivalent CaN5 square pyramids, edges with two equivalent GeN4 tetrahedra, and edges with four CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.53 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share a cornercorner with one CaN5 square pyramid, corners with seven CaN5 trigonal bipyramids, edges with two equivalent CaN5 square pyramids, and edges with four CaN5 trigonal bipyramids. There are a spread of Ge–N bond distances ranging from 1.90–1.97 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing NCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Ge4+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Ge4+ atom. In the fourth N3- site, N3- is bonded to five Ca2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing NCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 16–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y3F17 by Materials Project

Ba4Y3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.19 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.29 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.94 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.16 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.37 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.28–2.39 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.37 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.60 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.62 Å. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.78 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form a mixture of distorted corner and face-sharing FBa6 octahedra. In the second F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with eleven FBa2Y2 tetrahedra, edges with six FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fifth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. In the sixth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. In the eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the ninth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa3Y tetrahedra, edges with four FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with ten FBa3Y tetrahedra, edges with five FBa2Y2 tetrahedra, and a faceface with one FBa6 octahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Y3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa2Y2 tetrahedra, edges with four FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with ten FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa2Y2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. In the thirtieth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with three FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa2Y2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2CoO4 by Materials Project

CoAl2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Co–O bond distances ranging from 1.93–2.00 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.97 Å) and three longer (1.98 Å) Co–O bond length. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.18 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are three shorter (1.98 Å) and one longer (2.02 Å) Co–O bond lengths. In the fifth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.95 Å) and three longer (1.97 Å) Co–O bond length. In the sixth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is three shorter (1.99 Å) and one longer (2.00 Å) Co–O bond length. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is one shorter (1.81 Å) and three longer (1.83 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.05 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Al3+ atoms. In the second O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form distorted corner-sharing OAl3Co tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the sixth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the seventh O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the eighth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the ninth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the thirteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the fourteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the eighteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the nineteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form distorted corner-sharing OAl3Co trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Fe4O9 by Materials Project

Na10Fe4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.65 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.83 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.35 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.99 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.74 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.51 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with two NaO4 tetrahedra, and edges with two FeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the sixth Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted ONa6Fe pentagonal bipyramids that share corners with two ONa6Fe pentagonal bipyramids and a cornercorner with one ONa3Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the eighth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted corner-sharing ONa6Fe pentagonal bipyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the eleventh O2- site, O2- is bonded to three Na1+ and two Fe2+ atoms to form distorted corner-sharing ONa3Fe2 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Mn4O9 by Materials Project

Na10Mn4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four MnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.74 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent MnO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.36 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–3.02 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, edges with two NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.56 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four MnO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are three shorter (2.32 Å) and one longer (2.35 Å) Na–O bond lengths. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four MnO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.52 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with two MnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, edges with two NaO4 tetrahedra, and edges with two MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.02 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.13 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.13 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.13 Å. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.15 Å. In the sixth Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.05 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Mn2+ atom to form distorted ONa6Mn pentagonal bipyramids that share corners with two ONa6Mn pentagonal bipyramids and a cornercorner with one ONa3Mn2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded to six Na1+ and one Mn2+ atom to form distorted corner-sharing ONa6Mn pentagonal bipyramids. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Mn2+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to three Na1+ and two Mn2+ atoms to form corner-sharing ONa3Mn2 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo7O8 by Materials Project

LiCo7O8 is Caswellsilverite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.15 Å. There are two inequivalent Co+2.14+ sites. In the first Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Co–O bond lengths are 2.13 Å. In the second Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Co+2.14+ atoms to form OCo6 octahedra that share corners with six equivalent OCo6 octahedra and edges with twelve OLiCo5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. In the fifth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the sixth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the seventh O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the eighth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the ninth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the tenth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. All O–Co bond lengths are 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11S16 by Materials Project

Tb11S16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.21 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.14 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.18 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.16 Å. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.02 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.03 Å. There are eight inequivalent S sites. In the first S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with six STb6 octahedra, corners with three STb5 square pyramids, corners with six STb5 trigonal bipyramids, edges with two STb6 octahedra, edges with two equivalent STb5 square pyramids, edges with two equivalent STb5 trigonal bipyramids, faces with four STb6 octahedra, and a faceface with one STb5 square pyramid. The corner-sharing octahedra tilt angles range from 21–48°. In the second S site, S is bonded to five Tb atoms to form distorted STb5 square pyramids that share corners with seven STb6 octahedra, corners with six STb5 square pyramids, corners with three STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two STb5 trigonal bipyramids, and faces with three STb6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. In the third S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with five STb6 octahedra, corners with five STb5 square pyramids, corners with five STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two equivalent STb5 square pyramids, an edgeedge with one STb5 trigonal bipyramid, faces with three STb6 octahedra, and faces with two STb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–50°. In the fourth S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with eight STb6 octahedra, corners with two STb5 square pyramids, corners with five STb5 trigonal bipyramids, edges with three STb6 octahedra, an edgeedge with one STb5 square pyramid, edges with two equivalent STb5 trigonal bipyramids, faces with two STb6 octahedra, and faces with three STb5 square pyramids. The corner-sharing octahedra tilt angles range from 18–52°. In the fifth S site, S is bonded to five Tb atoms to form STb5 trigonal bipyramids that share corners with ten STb6 octahedra, corners with three STb5 square pyramids, edges with three STb6 octahedra, edges with two STb5 square pyramids, edges with three STb5 trigonal bipyramids, and faces with two STb6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. In the sixth S site, S is bonded to six Tb atoms to form distorted STb6 octahedra that share corners with eight STb6 octahedra, corners with five STb5 square pyramids, corners with two STb5 trigonal bipyramids, edges with four STb6 octahedra, an edgeedge with one STb5 square pyramid, an edgeedge with one STb5 trigonal bipyramid, faces with two equivalent STb6 octahedra, a faceface with one STb5 square pyramid, and faces with two STb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–50°. In the seventh S site, S is bonded to five Tb atoms to form STb5 trigonal bipyramids that share corners with eight STb6 octahedra, corners with four STb5 square pyramids, a cornercorner with one STb5 trigonal bipyramid, edges with three STb6 octahedra, edges with two STb5 square pyramids, edges with three STb5 trigonal bipyramids, and faces with two STb6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. In the eighth S site, S is bonded to five Tb atoms to form distorted STb5 square pyramids that share corners with eight STb6 octahedra, corners with four equivalent STb5 square pyramids, corners with four STb5 trigonal bipyramids, edges with three STb6 octahedra, edges with two STb5 trigonal bipyramids, faces with two STb6 octahedra, and a faceface with one STb5 square pyramid. The corner-sharing octahedra tilt angles range from 11–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15N16 by Materials Project

Mo15N16 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are fifteen inequivalent Mo+3.20+ sites. In the first Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.20 Å. In the second Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.15–2.21 Å. In the third Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.16–2.21 Å. In the fourth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.19 Å. In the fifth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Mo–N bond distances ranging from 2.11–2.22 Å. In the sixth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Mo–N bond distances ranging from 2.09–2.29 Å. In the seventh Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.22 Å. In the eighth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Mo–N bond distances ranging from 2.08–2.28 Å. In the ninth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.11–2.23 Å. In the tenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.24 Å. In the eleventh Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.21 Å. In the twelfth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Mo–N bond distances ranging from 2.13–2.22 Å. In the thirteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.15–2.23 Å. In the fourteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.22 Å. In the fifteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.19 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with five NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with seven NMo6 pentagonal pyramids. In the second N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with eight NMo6 pentagonal pyramids. In the third N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with three equivalent NMo5 trigonal bipyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with four NMo5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, corners with two equivalent NMo5 trigonal bipyramids, edges with seven NMo6 pentagonal pyramids, and an edgeedge with one NMo5 trigonal bipyramid. In the sixth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the ninth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with five NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the tenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with five NMo6 pentagonal pyramids, a cornercorner with one NMo5 trigonal bipyramid, edges with seven NMo6 pentagonal pyramids, and edges with three NMo5 trigonal bipyramids. In the eleventh N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with eight NMo6 pentagonal pyramids. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the thirteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fourteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with three equivalent NMo5 trigonal bipyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fifteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the sixteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, corners with two equivalent NMo5 trigonal bipyramids, edges with seven NMo6 pentagonal pyramids, and edges with three NMo5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12Zr12O37 by Materials Project

Nd12Zr12O37 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.69 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.80 Å. In the third Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with three ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 80°. There are a spread of Nd–O bond distances ranging from 2.33–2.60 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, edges with three ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Nd–O bond distances ranging from 2.30–2.72 Å. In the fifth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, corners with two ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, edges with two equivalent ZrO6 octahedra, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Nd–O bond distances ranging from 2.32–2.67 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.77 Å. In the seventh Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, corners with two ZrO5 trigonal bipyramids, edges with two NdO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Nd–O bond distances ranging from 2.33–2.57 Å. In the eighth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.72 Å. In the ninth Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, corners with three ZrO5 trigonal bipyramids, edges with two NdO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.31–2.52 Å. In the tenth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO5 square pyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. There are a spread of Nd–O bond distances ranging from 2.30–2.69 Å. In the eleventh Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Nd–O bond distances ranging from 2.32–2.57 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.84 Å. There are twelve inequivalent Zr+3.17+ sites. In the first Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO6 octahedra, corners with three ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–80°. There are a spread of Zr–O bond distances ranging from 2.09–2.38 Å. In the second Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two ZrO6 octahedra, corners with four ZrO5 trigonal bipyramids, and edges with two equivalent NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Zr–O bond distances ranging from 2.11–2.19 Å. In the third Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with two NdO7 hexagonal pyramids, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one NdO6 octahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Zr–O bond distances ranging from 2.05–2.20 Å. In the fourth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with two equivalent NdO6 octahedra, corners with three ZrO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–78°. There are a spread of Zr–O bond distances ranging from 2.09–2.20 Å. In the fifth Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five ZrO5 trigonal bipyramids, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Zr–O bond distances ranging from 2.10–2.24 Å. In the sixth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, corners with two ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Zr–O bond distances ranging from 2.10–2.20 Å. In the seventh Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 trigonal bipyramids, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Zr–O bond distances ranging from 2.05–2.18 Å. In the eighth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 trigonal bipyramids, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Zr–O bond distances ranging from 2.06–2.15 Å. In the ninth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with three ZrO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Zr–O bond distances ranging from 2.08–2.26 Å. In the tenth Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.11–2.21 Å. In the eleventh Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with three NdO7 hexagonal pyramids, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.08–2.28 Å. In the twelfth Zr+3.17+ site, Zr+3.17+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.14 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with five ONd2Zr2 tetrahedra and edges with two OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.17+ atoms to form distorted edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with five ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with six ONd2Zr2 tetrahedra and edges with two OZr4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the eighth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with seven ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the tenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with eight ONd4 tetrahedra and edges with two ONd2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the thirteenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with eight ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the seventeenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with nine ONd2Zr2 tetrahedra and an edgeedge with one ONd4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11S16 by Materials Project

Dy11S16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.73–3.17 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.14 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.75–3.02 Å. In the fourth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.23 Å. In the fifth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.15 Å. In the sixth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.75–3.03 Å. There are eight inequivalent S sites. In the first S site, S is bonded to five Dy atoms to form SDy5 trigonal bipyramids that share corners with ten SDy6 octahedra, corners with three SDy5 square pyramids, edges with three SDy6 octahedra, edges with two SDy5 square pyramids, edges with three SDy5 trigonal bipyramids, and faces with two SDy6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. In the second S site, S is bonded to five Dy atoms to form SDy5 trigonal bipyramids that share corners with eight SDy6 octahedra, corners with four SDy5 square pyramids, a cornercorner with one SDy5 trigonal bipyramid, edges with three SDy6 octahedra, edges with two SDy5 square pyramids, edges with three SDy5 trigonal bipyramids, and faces with two SDy6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. In the third S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with six SDy6 octahedra, corners with three SDy5 square pyramids, corners with six SDy5 trigonal bipyramids, edges with two SDy6 octahedra, edges with two equivalent SDy5 square pyramids, edges with two equivalent SDy5 trigonal bipyramids, faces with four SDy6 octahedra, and a faceface with one SDy5 square pyramid. The corner-sharing octahedra tilt angles range from 21–47°. In the fourth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with eight SDy6 octahedra, corners with two SDy5 square pyramids, corners with five SDy5 trigonal bipyramids, edges with three SDy6 octahedra, an edgeedge with one SDy5 square pyramid, edges with two equivalent SDy5 trigonal bipyramids, faces with two SDy6 octahedra, and faces with three SDy5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. In the fifth S site, S is bonded to five Dy atoms to form distorted SDy5 square pyramids that share corners with seven SDy6 octahedra, corners with six SDy5 square pyramids, corners with three SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two SDy5 trigonal bipyramids, and faces with three SDy6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. In the sixth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with eight SDy6 octahedra, corners with five SDy5 square pyramids, corners with two SDy5 trigonal bipyramids, edges with four SDy6 octahedra, an edgeedge with one SDy5 square pyramid, an edgeedge with one SDy5 trigonal bipyramid, faces with two equivalent SDy6 octahedra, a faceface with one SDy5 square pyramid, and faces with two SDy5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–50°. In the seventh S site, S is bonded to five Dy atoms to form distorted SDy5 square pyramids that share corners with eight SDy6 octahedra, corners with four equivalent SDy5 square pyramids, corners with four SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two SDy5 trigonal bipyramids, faces with two SDy6 octahedra, and a faceface with one SDy5 square pyramid. The corner-sharing octahedra tilt angles range from 12–55°. In the eighth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with five SDy6 octahedra, corners with five SDy5 square pyramids, corners with five SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two equivalent SDy5 square pyramids, an edgeedge with one SDy5 trigonal bipyramid, faces with three SDy6 octahedra, and faces with two SDy5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl6O10 by Materials Project

MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Mg–O bond distances ranging from 1.90–2.00 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is one shorter (1.92 Å) and three longer (1.96 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is three shorter (1.93 Å) and one longer (1.99 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is one shorter (1.90 Å) and three longer (1.93 Å) Mg–O bond length. There are nineteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Al–O bond distances ranging from 1.75–1.87 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Al–O bond distances ranging from 1.75–1.92 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 1.80–2.13 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.89 Å) and three longer (1.96 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 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 57–61°. There is one shorter (1.82 Å) and three longer (1.86 Å) Al–O bond length. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.01 Å. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.86 Å) and three longer (2.03 Å) Al–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and 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 distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the tenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl6O10 by Materials Project

MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Mg–O bond distances ranging from 1.88–2.00 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mg–O bond distances ranging from 1.90–1.96 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Mg–O bond distances ranging from 1.92–2.03 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (1.93 Å) and one longer (2.08 Å) Mg–O bond lengths. There are nineteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.76 Å) and one longer (1.86 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 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 1.86–2.02 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Al–O bond distances ranging from 1.75–1.87 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 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 1.82–2.05 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.76 Å) and three longer (1.90 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.00 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 49–60°. There are a spread of Al–O bond distances ranging from 1.77–1.89 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.87 Å) and three longer (1.98 Å) Al–O bond length. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There is three shorter (1.83 Å) and three longer (2.02 Å) Al–O bond length. 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 54–59°. There are a spread of Al–O bond distances ranging from 1.78–1.85 Å. In the nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent 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 rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 trigonal pyramids that share a cornercorner with one OMgAl3 tetrahedra, corners with three OMgAl3 trigonal pyramids, and an edgeedge with one OAl4 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-third O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 trigonal pyramids that share corners with four OMgAl3 trigonal pyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with two equivalent OAl4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form OMgAl3 tetrahedra that share corners with three OMgAl3 trigonal pyramids and edges with three OAl4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 trigonal pyramids that share corners with three OMgAl3 trigonal pyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with two OAl4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li18Fe5N12 by Materials Project

Li18Fe5N12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.19 Å. In the second Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with four FeN4 tetrahedra, corners with six LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.19 Å. In the third Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with three FeN4 tetrahedra, corners with nine LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with seven LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with four FeN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.11 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.38 Å. In the seventh Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.23 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 1.97–2.51 Å. In the ninth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with four FeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two FeN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 1.96–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with two FeN4 tetrahedra, corners with ten LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two FeN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with six LiN4 tetrahedra, corners with six FeN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.14 Å. In the fourteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with four FeN4 tetrahedra, corners with six LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.17 Å. In the fifteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with three FeN4 tetrahedra, corners with nine LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.12 Å. In the sixteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with seven LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.24 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.38 Å. In the eighteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.27 Å. There are five inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with ten LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.83–1.94 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with fourteen LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with ten LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.82–1.94 Å. In the fourth Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form distorted FeN4 tetrahedra that share corners with twelve LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.89–1.93 Å. In the fifth Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with fourteen LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.87–1.93 Å. There are twelve inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom. In the third N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom. In the fourth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the fifth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the sixth N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom. In the seventh N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the eighth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the ninth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the tenth N+2.67- site, N+2.67- is bonded in a body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the eleventh N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the twelfth N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom.

36 MATERIALS SCIENCE↗