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DOE OSTI2020

Materials Data on Ca8Al9Fe3Si12(HO13)4 by Materials Project

Ca8Fe3Al9Si12(HO13)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.86 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.05 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.05 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.05 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.60 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.25 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.25 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.26 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. 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 corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are forty inequivalent O sites. In the first O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAl2Si tetrahedra. In the second O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAlFeSi tetrahedra. In the third O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form distorted OCaAlFeSi tetrahedra that share corners with two OCaAl2Si tetrahedra and an edgeedge with one OCaAlFeSi tetrahedra. In the fourth O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAlFeSi tetrahedra. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. The O–H bond length is 0.99 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, 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 bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-seventh O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-eighth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the thirty-eighth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the fortieth O site, O is bonded in a 4-coordinat

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVFe(P2O7)2 by Materials Project

LiVFe(P2O7)2 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 in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.03 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.01 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ 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 1.99–2.12 Å. In the second Fe2+ site, Fe2+ 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 2.01–2.05 Å. In the third Fe2+ site, Fe2+ 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 1.99–2.11 Å. In the fourth Fe2+ site, Fe2+ 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 1.96–2.09 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of P–O bond distances ranging from 1.52–1.65 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, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 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, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3P8O29 by Materials Project

Li3V3P8O29 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.45 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 1.95–2.31 Å. In the third 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 1.91–2.44 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.20 Å. In the fifth 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 1.91–2.59 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 1.91–2.82 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.96 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.99 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.96 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.92 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.93 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.98 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of P–O bond distances ranging from 1.48–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifty-first

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3P8O29 by Materials Project

Li3V3P8O29 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.33 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 1.95–2.18 Å. In the third 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 1.93–2.29 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 1.93–2.33 Å. In the fifth 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 1.91–2.72 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 1.95–2.70 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.92 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.95 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.91 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.97 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.91 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.98 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.48–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifty-first O2- site, O2- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3P8O29 by Materials Project

Li3V3P8O29 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.33 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 1.90–2.36 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.30 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 1.90–2.26 Å. In the fifth 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 1.96–2.40 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.80 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.95 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.96 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.95 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.00 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.92 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.98 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La20Al3Si9O52 by Materials Project

La20Al3Si9O52 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.45–2.93 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. In the fourth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.45–2.92 Å. In the fifth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.91 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the eighth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.93 Å. In the ninth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.92 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.93 Å. In the eleventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–3.00 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the thirteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.90 Å. In the fourteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.91 Å. In the fifteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.90 Å. In the sixteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.84 Å. In the seventeenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.42–2.99 Å. In the eighteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the nineteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–3.00 Å. In the twentieth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.42–2.99 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the third Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the seventh Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirteenth O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixteenth O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-third O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-eighth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fiftieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifty-second O site, O is bonded in a 1-coordinate geometry to three La and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FePCO7 by Materials Project

Na2FeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.40–2.79 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 2.38–2.80 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 2.39–2.89 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 2.25–2.83 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 2.25–2.82 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 2.27–2.81 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 2.24–2.85 Å. In the eighth 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 equivalent NaO7 pentagonal bipyramids, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent NaO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. In the ninth 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 2.25–2.83 Å. In the tenth 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 2.37–2.81 Å. In the eleventh 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 2.39–2.80 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four FeO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.90–2.15 Å. There are six 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 1.27–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 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 1.27–1.32 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.33 Å) C–O bond length. 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one C4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one C4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one C4+ atom. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the forty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Li2Y3Zr3P6(CO17)2 by Materials Project

Na6Li2Y3Zr3P6(CO17)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.88 Å. In the eighth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the ninth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.89 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.84 Å. In the eleventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.87 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.45 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.52 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the fourth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. In the fifth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the sixth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the seventeenth O site, O is bonded in a distorted linear geometry to two Na, one Y, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the forty-fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-seventh O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the forty-eighth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fiftieth O site, O is bonded in a 5

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Ni5S21 by Materials Project

La9Ni5S21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.10 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.10 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.03 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.09 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.11 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.08 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.11 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.06 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. There are ten inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the second Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.10 Å. In the third Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.07 Å. In the fourth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.16–3.09 Å. In the fifth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.09 Å. In the sixth Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the seventh Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.43–2.46 Å. In the eighth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.41–2.50 Å. In the ninth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.42–2.50 Å. In the tenth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.44–2.46 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the seventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the ninth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the tenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the fifteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the sixteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the seventeenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the nineteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twentieth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-first S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-second S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-third S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-fourth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn7O12 by Materials Project

Li3Mn7O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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, an edgeedge with one LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.06–2.33 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, an edgeedge with one LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.06–2.32 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, an edgeedge with one LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the fourth 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, an edgeedge with one LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.06–2.33 Å. In the fifth 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, an edgeedge with one LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the sixth 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, an edgeedge with one LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 2.05–2.27 Å. There are twenty-one inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Mn–O bond distances ranging from 1.90–2.25 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are four shorter (1.96 Å) and two longer (2.04 Å) Mn–O bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There is four shorter (1.98 Å) and two longer (2.00 Å) Mn–O bond length. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mn–O bond distances ranging from 1.91–2.17 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 2.10–2.25 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 2.00–2.16 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Mn–O bond distances ranging from 2.07–2.39 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Mn–O bond distances ranging from 2.09–2.27 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Mn–O bond distances ranging from 1.99–2.23 Å. In the eighteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 2.10–2.24 Å. In the nineteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 2.09–2.26 Å. In the twentieth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 2.00–2.17 Å. In the twenty-first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 2.08–2.28 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn3+ atoms to form a mixture of edge and corner-sharing OLiMn4 square pyramids. In the second O2- site, O2- is bonded to one Li1+ and four Mn3+ atoms to form a mixture of edge and corner-sharing OLiMn4 square pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Mn3+ atoms to form a mixture of edge and corner-sharing OLiMn4 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Mn3+ atoms to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and four Mn3+ atoms to form a mixture of edge and corner-sharing OLiMn4 square pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and four Mn3+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 square pyramids and edges with eight OLiMn4 square pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and four Mn3+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 squa

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni3(PO4)4 by Materials Project

Li3Ni3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.91–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–O bond distances ranging from 1.90–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.92–2.22 Å. There are nine inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.03–2.12 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the third Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one NiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.03–2.19 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one NiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.02–2.22 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. In the seventh Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the eighth Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the ninth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one NiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.02–2.22 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–52°. There is one shorter (1.53 Å) and three 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 three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–51°. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–51°. All P–O bond lengths are 1.55 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two NiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal p

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9S10 by Materials Project

Ti9S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Ti+2.22+ sites. In the first Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the second Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.63 Å. In the third Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.50 Å. In the fourth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the fifth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.51 Å. In the sixth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the seventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Ti–S bond distances ranging from 2.36–2.65 Å. In the eighth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.40–2.54 Å. In the ninth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.46–2.53 Å. In the tenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.50 Å. In the eleventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.64 Å. In the twelfth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Ti–S bond distances ranging from 2.38–2.55 Å. In the thirteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the fourteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.48–2.51 Å. In the fifteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.57 Å. In the sixteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.36–2.57 Å. In the seventeenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Ti–S bond distances ranging from 2.39–2.64 Å. In the eighteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are a spread of Ti–S bond distances ranging from 2.38–2.55 Å. In the nineteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.46–2.52 Å. In the twentieth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.61 Å. In the twenty-first Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-second Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-third Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.56 Å. In the twenty-fourth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-fifth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.48–2.50 Å. In the twenty-sixth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.61 Å. In the twenty-seventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.64 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with three STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with four STi5 trigonal bipyramids, edges with three STi6 pentagonal pyramids, edges with four STi5 square pyramids, and an edgeedge with one STi5 trigonal bipyramid. In the second S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share corners with three STi6 pentagonal pyramids, corners with four STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with five STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with two STi5 trigonal bipyramids. In the third S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share corners with two STi6 pentagonal pyramids, corners with three STi5 square pyramids, a cornercorner with one STi5 trigonal bipyramid, edges with four STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with five STi5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with five STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with two STi6 pentagonal pyramids, edges with four STi5 square pyramids, and edges with two STi5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share a cornercorner with one STi6 pentagonal pyramid, corners with three STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with five STi5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share corners with two STi6 pentagonal pyramids, corners with four STi5 square pyramids, corners with three STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with three STi5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with two STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with five STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with four STi6 pentagonal pyramids, and edges with three STi5 square pyramids. In the eighth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share a cornercorner with one STi6 octahedra, corners with two STi5 square pyramids, corners with three STi5 trigonal bipyramids, edges with six STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with three STi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the ninth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share corners with two STi6 pentagonal pyramids, corners with three STi5 square pyramids, a cornercorner with one STi5 trigonal bipyramid, an edgeedge with one STi6 octahedra, edges with five STi6 pentagonal pyramids, edges with two STi5 square pyramids, and edges with four STi5 trigonal bipyramids. In the tenth S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share a cornercorner with one STi6 pentagonal pyramid, corners with four STi5 square pyramids, corners with four STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with six STi6 pentagonal pyramids, and an edgeedge with one STi5 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share a cornercorner with one STi6 octahedra, corners with three STi6 pentagonal pyramids, corners with three STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with three STi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the twelfth S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with two STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with five STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with four STi6 pentagonal pyramids, and edges with three STi5 square pyramids. In the thirteenth S2- site, S2- is bonded to six Ti+2.22+ atoms to form STi6 octahedra that share corners with four STi6 pentagonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(V3S4)8 by Materials Project

Tl3(V3S4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent V+2.54+ sites. In the first V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of V–S bond distances ranging from 2.38–2.86 Å. In the second V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.34–2.64 Å. In the third V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with two VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one VS5 trigonal bipyramid, and edges with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of V–S bond distances ranging from 2.32–2.41 Å. In the fourth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.36–2.55 Å. In the fifth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of V–S bond distances ranging from 2.34–2.76 Å. In the sixth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with three VS5 trigonal bipyramids, edges with three VS6 octahedra, and an edgeedge with one VS6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 72°. There are a spread of V–S bond distances ranging from 2.31–2.47 Å. In the seventh V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of V–S bond distances ranging from 2.35–2.76 Å. In the eighth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one VS6 pentagonal pyramid, corners with two VS5 trigonal bipyramids, edges with three VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and edges with two VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.36–2.94 Å. In the ninth V+2.54+ site, V+2.54+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of V–S bond distances ranging from 2.34–3.08 Å. In the tenth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.35–2.57 Å. In the eleventh V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with two VS6 octahedra, and a faceface with one VS6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of V–S bond distances ranging from 2.35–2.42 Å. In the twelfth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–S bond distances ranging from 2.32–2.48 Å. In the thirteenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with two VS6 octahedra, edges with two VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of V–S bond distances ranging from 2.32–2.49 Å. In the fourteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share corners with three VS6 octahedra, an edgeedge with one VS6 octahedra, edges with two VS5 trigonal bipyramids, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of V–S bond distances ranging from 2.37–2.94 Å. In the fifteenth V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.29–3.19 Å. In the sixteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with two VS6 pentagonal pyramids, an edgeedge with one VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of V–S bond distances ranging from 2.37–2.60 Å. In the seventeenth V+2.54+ site, V+2.54+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of V–S bond distances ranging from 2.38–2.97 Å. In the eighteenth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.34–2.93 Å. In the nineteenth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.37–2.69 Å. In the twentieth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.37–2.56 Å. In the twenty-first V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 pentagonal pyramids, corners with three VS5 trigonal bipyramids, edges with two VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. There are a spread of V–S bond distances ranging from 2.31–2.61 Å. In the twenty-second V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one VS5 trigonal bipyramid, edges with three VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–50°. There are a spread of V–S bond distances ranging from 2.37–2.86 Å. In the twenty-third V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, and edges with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–61°. There are a spread of V–S bond distances ranging from 2.38–2.60 Å. In the twenty-fourth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with three VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, corners with two VS5 trigonal bipyramids, and edges with three VS6 octahedra. The corner-sharing octahedra tilt angles range from 25–80°. There are a spread of V–S bond distances ranging from 2.32–2.46 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 2.86–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.37 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.51 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the sixth S2- site, S2- is bonded to four V+2.54+ and one Tl1+ atom to form a mixture of distorted edge and corner-sharing STlV4 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the ninth S2- site, S2- is bonded to five V+2.54+ and one Tl1+ atom to form distorted edge-sharing STlV5 trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirteenth S2- site, S2- is bonded to five V+2.54+ atoms to form distorted SV5 trigonal bipyramids that share a cornercorner with one STlV4 trigonal bipyramid and an edgeedge with one STlV5 trigonal bipyramid. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four V+2.54+ and two Tl1+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.54+ and one Tl1+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the twenty-second S2- site, S2- is bonded in a 7-coordinate geometry to five V+2.54+ and two Tl1+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to four V+2.54+ and two Tl1+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the twenty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-seventh S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the twenty-eighth S2- site, S2- is bonded to five V+2.54+ atoms to form distorted edge-sharing SV5 trigonal bipyramids. In the twenty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.54+ and one Tl1+ atom. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Al12Si12(AgO24)2 by Materials Project

Ca5Al12Si12(AgO24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.55 Å. In the fifth Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.49 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.89 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.61 Å. 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 four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.82 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.82 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.82 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.82 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.82 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.70 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.59 Å) and two longer (1.68 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.71 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Ag1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Al6Si3(HO12)2 by Materials Project

Ca6Al6Si3(HO12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.56 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the third Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.59 Å. In the fourth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.62 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to one H and six O atoms. The Ca–H bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.25–2.52 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the tenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.50 Å. In the eleventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–73°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–74°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–74°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted single-bo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni13Sn8P3 by Materials Project

Ni13Sn8P3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are a spread of Ni–Ni bond distances ranging from 2.57–2.74 Å. There are a spread of Ni–Sn bond distances ranging from 2.58–2.71 Å. The Ni–P bond length is 2.24 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.56 Å. There are a spread of Ni–Sn bond distances ranging from 2.59–2.74 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.20–2.38 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are one shorter (2.57 Å) and one longer (2.63 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.57–2.70 Å. The Ni–P bond length is 2.25 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–3.05 Å. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.38 Å. In the seventh Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.63–2.72 Å. There are one shorter (2.21 Å) and one longer (2.24 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.54–2.65 Å. In the ninth Ni site, Ni is bonded in a 1-coordinate geometry to two Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.69 Å. The Ni–P bond length is 2.23 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.20–2.38 Å. In the eleventh Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.72 Å. The Ni–P bond length is 2.28 Å. In the twelfth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are one shorter (2.57 Å) and one longer (2.65 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.63–2.70 Å. The Ni–P bond length is 2.28 Å. In the thirteenth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.72 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.69 Å. The Ni–P bond length is 2.27 Å. In the fifteenth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.64 Å. In the sixteenth Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.73 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the seventeenth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are a spread of Ni–Sn bond distances ranging from 2.63–2.70 Å. The Ni–P bond length is 2.28 Å. In the eighteenth Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.73 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the nineteenth Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two equivalent P atoms. There are two shorter (2.65 Å) and two longer (2.67 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.30 Å. In the twentieth Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.61–2.73 Å. There are one shorter (2.23 Å) and one longer (2.24 Å) Ni–P bond lengths. In the twenty-first Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. There are a spread of Ni–Sn bond distances ranging from 2.57–2.73 Å. The Ni–P bond length is 2.19 Å. In the twenty-second Ni site, Ni is bonded in a distorted water-like geometry to three Sn and two equivalent P atoms. There are a spread of Ni–Sn bond distances ranging from 2.70–2.87 Å. There are one shorter (2.21 Å) and one longer (2.24 Å) Ni–P bond lengths. In the twenty-third Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.73 Å. There are one shorter (2.20 Å) and one longer (2.23 Å) Ni–P bond lengths. In the twenty-fourth Ni site, Ni is bonded in a 1-coordinate geometry to two Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.71 Å. The Ni–P bond length is 2.23 Å. In the twenty-fifth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.39 Å. In the twenty-sixth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.65 Å. In the twenty-seventh Ni site, Ni is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.59–2.63 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the seventh Sn site, Sn is bonded in a 6-coordinate geometry to seven Ni atoms. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the ninth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the twelfth Sn site, Sn is bonded in a 5-coordinate geometry to five Ni atoms. In the thirteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the fourteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the fifteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. There are six inequivalent P sites. In the first P site, P is bonded in a 6-coordinate geometry to six Ni atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the third P site, P is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the sixth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr27Se40 by Materials Project

Pr27Se40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.97–3.25 Å. In the second Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.26 Å. In the third Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.28 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.23 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.30 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.28 Å. In the seventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.29 Å. In the eighth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.27 Å. In the ninth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.35 Å. In the tenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.35 Å. In the eleventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.28 Å. In the twelfth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the thirteenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.99–3.27 Å. In the fourteenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.35 Å. In the fifteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the sixteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.23 Å. In the seventeenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.24 Å. In the eighteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.22 Å. In the nineteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.24 Å. In the twentieth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.28 Å. In the twenty-first Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the twenty-second Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the twenty-third Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.29 Å. In the twenty-fourth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.29 Å. In the twenty-fifth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.25 Å. In the twenty-sixth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.29 Å. In the twenty-seventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.32 Å. There are forty inequivalent Se sites. In the first Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with nine SePr6 octahedra, corners with seven SePr5 square pyramids, edges with four SePr5 square pyramids, an edgeedge with one SePr5 trigonal bipyramid, and faces with three SePr6 octahedra. The corner-sharing octahedra tilt angles range from 13–52°. In the second Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with ten SePr5 square pyramids, edges with five SePr6 octahedra, an edgeedge with one SePr5 square pyramid, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 46–55°. In the third Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with eight SePr5 square pyramids, corners with two equivalent SePr5 trigonal bipyramids, edges with two SePr6 octahedra, edges with four SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 18–53°. In the fourth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with ten SePr6 octahedra, corners with three SePr5 square pyramids, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, a faceface with one SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 20–49°. In the fifth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with nine SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with three SePr5 square pyramids, faces with three SePr6 octahedra, and faces with two SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 45–52°. In the sixth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with four SePr6 octahedra, edges with four SePr5 square pyramids, and faces with two SePr6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. In the seventh Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with nine SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with three SePr5 square pyramids, faces with three SePr6 octahedra, and faces with two SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 21–48°. In the eighth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with four SePr6 octahedra, edges with four SePr5 square pyramids, a faceface with one SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with seven SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, and faces with three SePr6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. In the tenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with six SePr6 octahedra, corners with six SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, and faces with two SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, a faceface with one SePr5 square pyramid, and a faceface with one SePr5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share a cornercorner with one SePr6 octahedra, corners with fourteen SePr5 square pyramids, edges with four SePr6 octahedra, edges with two SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the thirteenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with six SePr6 octahedra, corners with ten SePr5 square pyramids, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, faces with two SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 18–52°. In the fourteenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with eight SePr5 square pyramids, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, faces with two SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 19–50°. In the fifteenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with eight SePr5 square pyramids, edges with two SePr6 octahedra, edges with four SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 20–54°. In the sixteenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with eight SePr5 square pyramids, an edgeedge with one SePr6 octahedra, edges with five SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb43Se45 by Materials Project

Yb43Se45 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are thirty-one inequivalent Yb sites. In the first Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the second Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with two equivalent YbSe6 octahedra, and edges with four YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.85 Å) and four longer (2.95 Å) Yb–Se bond lengths. In the third Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Yb–Se bond distances ranging from 2.81–2.97 Å. In the fourth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Yb–Se bond distances ranging from 2.83–2.97 Å. In the fifth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Yb–Se bond distances ranging from 2.82–2.97 Å. In the sixth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the seventh Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Yb–Se bond distances ranging from 2.80–2.96 Å. In the eighth Yb site, Yb is bonded to six Se atoms to form edge-sharing YbSe6 octahedra. All Yb–Se bond lengths are 2.93 Å. In the ninth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.84–2.97 Å. In the tenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–Se bond distances ranging from 2.94–3.00 Å. In the eleventh Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, corners with four YbSe5 square pyramids, edges with seven YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–Se bond distances ranging from 2.91–3.03 Å. In the twelfth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Yb–Se bond distances ranging from 2.83–2.97 Å. In the thirteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with five YbSe5 square pyramids, edges with six YbSe6 octahedra, and edges with four YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.90–3.01 Å. In the fourteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share edges with three YbSe6 octahedra and edges with nine YbSe5 square pyramids. All Yb–Se bond lengths are 2.93 Å. In the fifteenth Yb site, Yb is bonded to six Se atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Yb–Se bond lengths are 2.95 Å. In the sixteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Yb–Se bond distances ranging from 2.96–2.99 Å. In the seventeenth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with four YbSe6 octahedra, corners with five YbSe5 square pyramids, edges with five YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the eighteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.92–2.99 Å. In the nineteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.93–3.00 Å. In the twentieth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Yb–Se bond distances ranging from 2.80–2.98 Å. In the twenty-first Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with five YbSe6 octahedra, corners with four YbSe5 square pyramids, and edges with six YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Yb–Se bond distances ranging from 2.80–2.94 Å. In the twenty-second Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, and edges with twelve YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-third Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-fourth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.93–3.02 Å. In the twenty-fifth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.93–3.03 Å. In the twenty-sixth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.93–3.01 Å. In the twenty-seventh Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Yb–Se bond distances ranging from 2.94–3.02 Å. In the twenty-eighth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, edges with six YbSe6 octahedra, and edges with six YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-ninth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.92–2.99 Å. In the thirtieth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the thirty-first Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.91–2.97 Å. There are thirty-three inequivalent Se sites. In the first Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the second Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two equivalent SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the third Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the fourth Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the fifth Se site, Se is bonded to five Yb atoms to form SeY

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