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DOE OSTI2020

Materials Data on LaAl12O19 by Materials Project

LaAl12O19 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La2+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent LaO12 cuboctahedra, edges with six AlO6 octahedra, edges with three equivalent AlO5 trigonal bipyramids, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.88 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent LaO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.88–2.01 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Al–O bond distances ranging from 1.83–1.85 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent LaO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Al–O bond distances ranging from 1.89–1.99 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 54–59°. All Al–O bond lengths are 1.85 Å. In the seventh Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with twelve AlO6 octahedra and edges with three equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Al–O bond distances ranging from 1.78–2.49 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La2+ and three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La2+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Sn7 by Materials Project

La3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.31–3.59 Å. In the second La site, La is bonded to twelve Sn atoms to form a mixture of corner and face-sharing LaSn12 cuboctahedra. There are a spread of La–Sn bond distances ranging from 3.31–3.45 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four La atoms. In the fourth Sn site, Sn is bonded in a square co-planar geometry to four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(V3S4)4 by Materials Project

Tl(V3S4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V+2.58+ sites. In the first V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.32–2.52 Å. In the second V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.31–2.54 Å. In the third V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.32–2.55 Å. In the fourth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. In the fifth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. In the sixth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.31–2.55 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are two shorter (3.08 Å) and four longer (3.09 Å) Tl–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the second S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.58+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.58+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.58+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Mn2P2(CO7)2 by Materials Project

Na5Mn2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 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 2.32–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.82 Å. In the fifth 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 2.32–2.65 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.37 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.31 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti7In(PO4)12 by Materials Project

Li5Ti7In(PO4)12 crystallizes in the triclinic P1 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 distorted LiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 pentagonal pyramid, a faceface with one TiO6 octahedra, and a faceface with one InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.17–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.28–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.26–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.17–2.42 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one LiO6 octahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of In–O bond distances ranging from 2.05–2.21 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–49°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one In3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one In3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2(PO4)3 by Materials Project

Li3Ti2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.47 Å. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.59 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.65 Å. There are six inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.11 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and edges with three TiO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Ti–O bond lengths. In the fifth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and edges with three TiO6 octahedra. There are four shorter (2.04 Å) and two longer (2.06 Å) Ti–O bond lengths. In the sixth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.09 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn3Fe(PO4)6 by Materials Project

Li6Mn3Fe(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.68 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.55 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.61 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.62 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.22 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiFePCO7 by Materials Project

Na2LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first 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 2.27–2.77 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.70 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.88 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.85 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.99 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.72 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.10–2.55 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.55 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.32 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.29 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–60°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Li1+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb2Cr3Cu3O16 by Materials Project

Li4Nb2Cr3Cu3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four CuO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 1.82–1.98 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four CrO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Nb–O bond distances ranging from 1.96–2.37 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Cr–O bond distances ranging from 1.97–2.02 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–O bond distances ranging from 1.89–2.43 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cu–O bond distances ranging from 1.96–2.17 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two Cu2+ atoms to form distorted OLiNbCu2 tetrahedra that share corners with two equivalent OLiCrCu2 tetrahedra, a cornercorner with one OLiCr2Cu trigonal pyramid, and an edgeedge with one OLiCrCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Cr4+, and two Cu2+ atoms to form distorted OLiCrCu2 tetrahedra that share corners with five OLiCrCu2 tetrahedra, a cornercorner with one OLiNbCrCu trigonal pyramid, and an edgeedge with one OLiNbCu2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Cu2+ atoms to form corner-sharing OLiCrCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form corner-sharing OLiCr2Cu tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Cr4+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom to form distorted OLiNbCrCu trigonal pyramids that share corners with five OLiCrCu2 tetrahedra, edges with two OLiNbCr2 tetrahedra, and an edgeedge with one OLiCr2Cu trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom to form distorted OLiNbCrCu tetrahedra that share corners with four OLiCrCu2 tetrahedra, a cornercorner with one OLiNbCrCu trigonal pyramid, an edgeedge with one OLiNbCr2 tetrahedra, and edges with two OLiCr2Cu trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with four OLiNbCu2 tetrahedra, edges with two OLiNbCr2 tetrahedra, and an edgeedge with one OLiNbCrCu trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Cr4+ atoms to form distorted OLiNbCr2 tetrahedra that share corners with four OLiCrCu2 tetrahedra, a cornercorner with one OLiNbCrCu trigonal pyramid, an edgeedge with one OLiNbCrCu tetrahedra, and edges with two OLiCr2Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi24Cl10O31 by Materials Project

Bi24O31Cl10 is alpha Pu-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.11 Å) and two longer (2.15 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.29–3.46 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.99 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.36 Å. There are a spread of Bi–Cl bond distances ranging from 3.29–3.44 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.24–2.44 Å. The Bi–Cl bond length is 3.51 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.29 Å. There are a spread of Bi–Cl bond distances ranging from 3.32–3.37 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.69 Å. There are one shorter (3.30 Å) and one longer (3.38 Å) Bi–Cl bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.16 Å. There are a spread of Bi–Cl bond distances ranging from 3.26–3.50 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.60 Å. There are one shorter (3.26 Å) and one longer (3.44 Å) Bi–Cl bond lengths. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.40 Å. There are a spread of Bi–Cl bond distances ranging from 3.39–3.53 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.31 Å. There are a spread of Bi–Cl bond distances ranging from 3.25–3.40 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.33 Å. There are a spread of Bi–Cl bond distances ranging from 3.42–3.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4Cl tetrahedra and edges with four OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ and one Cl1- atom to form a mixture of distorted corner and edge-sharing OBi4Cl tetrahedra. The O–Cl bond length is 3.39 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Cl1- atom. The O–Cl bond length is 3.31 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Bi3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Bi3+ and two O2- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to six Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6BiS6 by Materials Project

Cu6BiS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Cu–S bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.46 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent BiS6 octahedra and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.17 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.50 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.19–2.22 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.75–2.84 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to four Cu+1.50+ atoms to form corner-sharing SCu4 tetrahedra. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.50+ atoms. In the sixth S2- site, S2- is bonded to five Cu+1.50+ atoms to form distorted corner-sharing SCu5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Nd3(Si4O11)3 by Materials Project

K8Nd3(Si4O11)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.79–2.99 Å. In the third K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.65–2.96 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.71–2.86 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–3.21 Å. In the sixth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.59–3.30 Å. In the seventh K site, K is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.70–2.89 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.62–3.02 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.48 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.49 Å. In the third Nd site, Nd is bonded to six O atoms to form NdO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.34–2.39 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the eleventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to two K, one Nd, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Nd, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two K, one Nd, and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K, one Nd, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two K, one Nd, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Nd and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Nd and one Si atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two K, one Nd, and one Si atom. In the twenty-ninth O site, O is bonded in a linear geometry to two Si atoms. In the thirtieth O site, O is bonded in a linear geometry to one K and two Si atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Nd, and one Si atom. In the thirty-third O site, O is bonded in a T-shaped geometry to three K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbU2SbS8 by Materials Project

RbU2SbS8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.59 Å. U6+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.72–2.86 Å. Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.46 Å) and two longer (2.71 Å) Sb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent U6+, and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent U6+, and one S2- atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+, two equivalent U6+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent U6+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent U6+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cu2Si4O11 by Materials Project

Na2Cu2Si4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.76 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five SiO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.44 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiCO3 by Materials Project

LiNaCO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.77 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.38 Å) and three longer (2.40 Å) Na–O bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, two equivalent Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SbPCO7 by Materials Project

K2CSbPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three equivalent PO4 tetrahedra, an edgeedge with one KO6 octahedra, and a faceface with one KO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–2.90 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.36 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.45 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ni5Sb3O16 by Materials Project

Li4Ni5Sb3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SbO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 1.78–2.14 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SbO6 octahedra and corners with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent Ni+2.60+ sites. In the first Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Ni–O bond distances ranging from 2.06–2.20 Å. In the second Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. In the third Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–O bond distances ranging from 2.09–2.26 Å. In the fourth Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent SbO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.95–2.02 Å. In the fifth Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent SbO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.95–2.02 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, edges with three NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with five NiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms to form distorted OLiNiSb2 tetrahedra that share corners with four OLiNi2Sb tetrahedra and a cornercorner with one OLiNi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb tetrahedra that share corners with two equivalent OLiNi3 tetrahedra, corners with three equivalent OLiNi2Sb trigonal pyramids, and an edgeedge with one OLiNi3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb tetrahedra that share corners with three OLiNiSb2 tetrahedra, corners with two OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2Sb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb tetrahedra that share corners with three OLiNiSb2 tetrahedra, corners with two OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2Sb tetrahedra. The O–Sb bond length is 1.97 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ni+2.60+ atoms to form distorted OLiNi3 trigonal pyramids that share corners with five OLiNiSb2 tetrahedra, corners with two equivalent OLiNi2Sb trigonal pyramids, and an edgeedge with one OLiNi2Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb trigonal pyramids that share corners with five OLiNi2Sb tetrahedra, corners with two equivalent OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ni+2.60+ atoms to form distorted OLiNi3 tetrahedra that share corners with two equivalent OLiNi2Sb tetrahedra, corners with two equivalent OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2Sb trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. The O–Sb bond length is 1.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ni2P2(CO7)2 by Materials Project

Na3Ni2P2(CO7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.26–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.80 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.07 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.05 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗