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DOE OSTI2020

Materials Data on Ca8Al11Fe(Si3O13)4 by Materials Project

Ca8FeAl11(Si3O13)4 is Esseneite-derived structured and 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 ten O atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.04 Å. In the second 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 2.29–2.78 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.77 Å. In the fourth 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 2.29–2.78 Å. In the fifth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.01 Å. In the sixth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.01 Å. In the seventh Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.01 Å. In the eighth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.01 Å. 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. There are seven 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 four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the third 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 1.85–1.97 Å. In the fourth 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 1.85–1.97 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 1.81–2.27 Å. In the sixth 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 1.81–2.27 Å. In the seventh 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 1.81–2.27 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 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 54–56°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second 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 53–57°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the third 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 53–57°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth 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 53–57°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the fifth 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 35–54°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth 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 28–52°. 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 corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the ninth 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 48–55°. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the tenth 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 47–53°. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the eleventh 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 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the twelfth 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 48–53°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-seventh 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 thirty-eighth 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 thirty-ninth 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 fortieth O site, O is bonded to one Ca, two Al, and one Si atom to form distorted OCaAl2Si tetrahedra that share corners with two OCaAlFeSi tetrahedra and an edgeedge with one OCaAl2Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first 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 1.97–2.35 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the fourth 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 1.98–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.31 Å. In the seventh 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 1.96–2.33 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.62 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.44 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.41 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the fourteenth 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 1.96–2.31 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.10–2.39 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.21 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.27 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.34 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.31 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.28 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.23 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.12–2.23 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 MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. 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 corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn4(P2O7)4 by Materials Project

Li5Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.82–2.09 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 1.95–2.38 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 MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.93–2.44 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.68 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.88–2.17 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.48 Å. There are eight inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.44 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.48 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.69 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO5 square pyramid and corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.56 Å. In the fifth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.41 Å. In the sixth Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the seventh Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.54 Å. In the eighth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.61 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 MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. 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 corners with two MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–54°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–49°. 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 MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. 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 MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the fifth O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn6P4H14O23 by Materials Project

Zn6P4H10O21(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one Zn6P4H10O21 framework. In the Zn6P4H10O21 framework, there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with four PO4 tetrahedra, and edges with two ZnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 2.04–2.36 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.21 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 2.06–2.19 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.56 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 75°. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. In the sixth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Zn–O bond distances ranging from 1.98–2.22 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–58°. There is three shorter (1.56 Å) and one longer (1.57 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 ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Zn2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to two Zn2+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Zn2+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Zn2+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3GdO3 by Materials Project

Li3GdO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three GdO6 octahedra, and edges with six LiO4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.34 Å) Gd–O bond lengths. In the third Gd3+ site, Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Gd–O bond lengths are 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids. In the second O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids. In the third O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Compressional behavior and spin state of δ-(Al,Fe)OOH at high pressures

Hydrogen transport from the surface to the deep interior and distribution in the mantle are important in the evolution and dynamics of the Earth. An aluminum oxy-hydroxide, δ-AlOOH, might influence hydrogen transport in the deep mantle because of its high stability extending to lower mantle conditions. The compressional behavior and spin states of δ-(Al,Fe 3+ )OOH phases were investigated with synchrotron X-ray diffraction and Mössbauer spectroscopy under high pressure and room temperature. Pressure-volume (P-V) profiles of the δ-(Al 0.908(9) 57 Fe 0.045(1) )OOH 1.14(3) [Fe/(Al+Fe) = 0.047(10), δ-Fe5] and the δ-(Al 0.832(5) 57 Fe 0.117(1) )OOH 1.15(3) [Fe/(Al+Fe) = 0.123(2), δ-Fe12] show that these hydrous phases undergo two distinct structural transitions involving changes in hydrogen bonding environments and a high- to low-spin crossover in Fe 3+ . A change of axial compressibility accompanied by a transition from an ordered ( P 2 1 nm ) to disordered hydrogen bond ( Pnnm ) occurs near 10 GPa for both δ-Fe5 and δ-Fe12 samples. Through this transition, the crystallographic a and b axes become stiffer, whereas the c axis does not show such a change, as observed in pure δ-AlOOH. A volume collapse due to a transition from high- to low-spin states in the Fe 3+ ions is complete below 32–40 GPa in δ-Fe5 and δ-Fe12, which i ~10 GPa lower than that reported for pure ε-FeOOH. Evaluation of the Mössbauer spectra of δ-(Al 0.824(10) 57 Fe 0.126(4) )OOH 1.15(4) [Fe/(Al+Fe) = 0.133(3), δ-Fe13] also indicate a spin transition between 32–45 GPa. Phases in the δ-(Al,Fe)OOH solid solution with similar iron concentrations as those studied here could cause an anomalously high ρ/ν Φ ratio (bulk sound velocity, defined as √K/ρ at depths corresponding to the spin crossover region (~900 to ~1000 km depth), whereas outside the spin crossover region a low ρ/ν Φ anomaly would be expected. Here, these results suggest that the δ-(Al,Fe)OOH solid solution may play an important role in understanding the heterogeneous structure of the deep Earth.

58 GEOSCIENCES↗
DOE OSTI2021

Mitigation of Acute Hydrogen Sulfide and Ammonia Emissions from Swine Manure during Three-Hour Agitation Using Pelletized Biochar

The risk of inhalation exposure to elevated concentrations of hydrogen sulfide (H2S) and ammonia (NH3) during the agitation of stored swine manure is high. Once or twice a year, farmers agitate manure before pump-out and application to fields. Agitation of the swine manure causes the short-term releases of highly toxic levels of H2S and NH3. In our previous pilot-scale studies, the biochar powder showed significant mitigation of H2S and NH3 emissions when it was surficially applied to manure immediately before agitation. However, fine biochar powder application poses hazards by itself and may not be practical to apply on a farm scale, especially when livestock and workers are present. We hypothesized that applying pelletized biochar to manure surfaces is just as effective as applying powder to protect farmers and animals from excessive exposure to H2S and NH3. This work reports on the lab-scale proof-of-the-concept trials with biochar pellets on the lab scale. The objective was to compare the biochar pellets and biochar powder on their effectiveness of mitigation on H2S and NH3 gases during 3-h-long swine manure agitation. Three scenarios were compared in (n = 3) trials: (i) control, (ii) 12.5 mm thick surficial application to manure surface of biochar powder, and (iii) an equivalent (by mass) dose of pelletized biochar applied to the manure surface. The biochar powder was bound with 35% (wt) water into ~5 × 10 mm (dia × length) pellets. The biochar powder was significantly (p < 0.05) more effective than the biochar pellets. Still, pellets reduced total H2S and NH3 emissions by ~72% and ~68%, respectively (p = 0.001), compared with ~99% by powder (p = 0.001). The maximum H2S and NH3 concentrations were reduced from 48.1 ± 4.8 ppm and 1810 ± 850 ppm to 20.8 ± 2.95 ppm and 775 ± 182 ppm by pellets, and to 22.1 ± 16.9 ppm and 40.3 ± 57 ppm by powder, respectively. These reductions are equivalent to reducing the maximum concentrations of H2S and NH3 during the 3-h manure agitation by 57% and 57% (pellets) and 54% and 98% (powder), respectively. Treated manure properties hinted at improved nitrogen retention, yet they were not significant due to high variability. We recommend scaling up and trials on the farm-scale level using biochar pellets to assess the feasibility of application to large manure surfaces and techno-economic evaluation.

Chen, Baitong (ORCID:0000000266071253)↗
DOE OSTI2017

The Interstellar Medium in High-redshift Submillimeter Galaxies as Probed by Infrared Spectroscopy

Submillimeter galaxies (SMGs) at z≳1 are luminous in the far-infrared, and have star formation rates, SFR, of hundreds to thousands of solar masses per year. However, it is unclear whether they are true analogs of local ULIRGs or whether the mode of their star formation is more similar to that in local disk galaxies. We target these questions by using Herschel-PACS to examine the conditions in the interstellar medium (ISM) in far-infrared luminous SMGs at z∼1–4. We present 70–160 μm photometry and spectroscopy of the [O iv]26 μm, [Fe ii]26 μm, [S iii]33 μm, [Si ii]34 μm, [O iii]52 μm, [N iii]57 μm, and [O i]63 μm fine-structure lines and the S(0) and S(1) hydrogen rotational lines in 13 lensed SMGs identified by their brightness in early Herschel data. Most of the 13 targets are not individually spectroscopically detected; we instead focus on stacking these spectra with observations of an additional 32 SMGs from the Herschel archive—representing a complete compilation of PACS spectroscopy of SMGs. We detect [O i]63 μm, [Si ii]34 μm, and [N iii]57 μm at ⩾3σ in the stacked spectra, determining that the average strengths of these lines relative to the far-IR continuum are (0.36±0.12)×10{sup −3}, (0.84±0.17)×10{sup −3}, and (0.27±0.10)×10{sup −3}, respectively. Using the [O iii]52 μm/[N iii]57 μm emission line ratio, we show that SMGs have average gas-phase metallicities ≳Z{sub ⊙}. By using PDR modeling and combining the new spectral measurements with integrated far-infrared fluxes and existing [C ii]158 μm data, we show that SMGs have average gas densities, n, of ∼10{sup 1−3} cm{sup −3} and FUV field strengths, G{sub 0}∼10{sup 2.2−4.5} (in Habing units: 1.6×10{sup −3} erg cm{sup −2} s{sup −1}), consistent with both local ULIRGs and lower luminosity star-forming galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Sensitivity of 44 Ti and 56 Ni Production in Core-collapse Supernova Shock-driven Nucleosynthesis to Nuclear Reaction Rate Variations

Recent observational advances have enabled high resolution mapping of 44 Ti in core-collapse supernova (CCSN) remnants. Comparisons between observations and models provide stringent constraints on the CCSN mechanism. However, past work has identified several uncertain nuclear reaction rates that influence 44 Ti and 56 Ni production in postprocessing model calculations. We evolved one-dimensional models of 15 M ⊙ , 18 M ⊙ , 22 M ⊙ , and 25 M ⊙ stars from zero age main sequence through CCSN using Modules for Experiments in Stellar Astrophysics and investigated the previously identified reaction rate sensitivities of 44 Ti and 56 Ni production. In this work, we tested the robustness of our results by making various assumptions about the CCSN explosion energy and mass cut. We found a number of reactions that have a significant impact on the nucleosynthesis of 44 Ti and 56 Ni, particularly for lower progenitor masses. Notably, the reaction rates ${}^{13}{\rm{N}}{(\alpha ,p)}^{16}{\rm{O}}$, ${}^{17}{\rm{F}}{(\alpha ,p)}^{20}\mathrm{Ne}$, ${}^{52}\mathrm{Fe}{(\alpha ,p)}^{55}\mathrm{Co}$, ${}^{56}\mathrm{Ni}{(\alpha ,p)}^{59}\mathrm{Cu}$, ${}^{57}\mathrm{Ni}{(n,p)}^{57}\mathrm{Co}$, ${}^{56}\mathrm{Co}{(p,n)}^{56}\mathrm{Ni}$, ${}^{39}{\rm{K}}{(p,\gamma )}^{40}\mathrm{Ca}$, ${}^{47}{\rm{V}}{(p,\gamma )}^{48}\mathrm{Cr}$, ${}^{52}\mathrm{Mn}{(p,\gamma )}^{53}\mathrm{Fe}$, ${}^{57}\mathrm{Co}{(p,\gamma )}^{58}\mathrm{Ni}$, and ${}^{39}{\rm{K}}{(p,\alpha )}^{36}\mathrm{Ar}$ are influential for a large number of model conditions. Furthermore, we found the list of influential reactions identified by previous postprocessing studies of CCSN shock-driven nucleosynthesis is likely incomplete, motivating future larger-scale sensitivity studies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

A study of first month space malfunctions

The study examines the first-month space performance of 57 Goddard Space Flight Center spacecraft. It is a sequel to a previous study of first-day space malfunctions of the same 57 spacecraft. A total of 154 malfunctions, of which 88 were classified as failures, have been summarized by year of occurrence, by major subsystem of a spacecraft, by type of defect, and by severity. Of the 57 spacecraft, 45 had one or more failures during the first month in space. However, the mission criticality data show that, of the 154 malfunctions, less than 10 percent would have resulted in major loss (50-100 percent) to the mission, and due to redundancy, only 5 percent did result in major loss to the mission. The data show that more than 50 percent of the first month's failures occurred in the first operational day in space. The data also show that, for the first month in space, the ratio of system-test failures to space failures for various devices ranged from 3 to 1 up to 10 to 1. For six spacecraft programs, the ratios of test to space failures ranged from 2 to 1 up to 8 to 1.

Timmins, A. R.↗
NASA NTRS2023

X-ray Pulsar GRO J1008-57 as an Orthogonal Rotator

X-ray polarimetry is a unique way to probe the geometrical configuration of highly magnetized accreting neutron stars (X-ray pulsars).GRO J1008−57 is the first transient X-ray pulsar observed at two different flux levels by the Imaging X-ray Polarimetry Explorer (IXPE) duringits outburst in November 2022. We find the polarization properties of GRO J1008−57 to be independent of its luminosity, with the polarization degree varying between nondetection and about 15% over the pulse phase. Fitting the phase-resolved spectro-polarimetric data with the rotatingvector model allowed us to estimate the pulsar inclination (130◦, which is in good agreement with the orbital inclination), the position angle (75◦)of the pulsar spin axis, and the magnetic obliquity (∼74◦). This makes GRO J1008−57 the first confidently identified nearly orthogonal rotator among X-ray pulsars. We discuss our results in the context of the neutron star atmosphere models and theories of the axis alignment of accreting pulsars.

GRO J1008-57↗
DOE OSTI2012

Statistical properties of excited nuclei in the mass range 47 Less-Than-Or-Slanted-Equal-To A Less-Than-Or-Slanted-Equal-To 59

Level densities and their energy dependences for nuclei in the mass range of 47 {<=} A {<=} 59 were determined from the results obtained by measuring neutron-evaporation spectra in respective (p, n) reactions. The spectra of neutrons originating from the (p, n) reactions on {sup 47}Ti, {sup 48}Ti, {sup 49}Ti, {sup 53}Cr, {sup 54}Cr, {sup 57}Fe, and {sup 59}Co nuclei were measured in the proton-energy range of 7-11 MeV. These measurements were performed with the aid of a fast-neutron spectrometer by the time-of-flight method over the base of the EGP-15 pulsed tandem accelerator installed at the Institute for Physics and Power Engineering (Obninsk, Russia). A high resolution of the spectrometer and its stability in the time of flight made it possible to identify reliably discrete low-lying levels along with the continuum part of neutron spectra. Our measured data were analyzed within the statistical equilibrium and preequilibrium models of nuclear reactions. The respective calculations were performed with the aid of the Hauser-Feshbach formalismof statistical theory supplemented with the generalized model of a superfluid nucleus, the back-shifted Fermi gas model, and the Gilbert-Cameron composite formula for nuclear level densities. Nuclear level densities for {sup 47}V, {sup 48}V, {sup 49}V, {sup 53}Mn, {sup 54}Mn, {sup 57}Co, and {sup 59}Ni and their energy dependences were determined. The results are discussed and compared with available experimental data and with recommendations of model-based systematics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Structure and magnetic properties of the cubic oxide fluoride BaFeO{sub 2}F

Fluorination of the parent oxide, BaFeO{sub 3-{delta}}, with polyvinylidine fluoride gives rise to a cubic compound with a=4.0603(4) A at 298 K. {sup 57}Fe Moessbauer spectra confirmed that all the iron is present as Fe{sup 3+}. Neutron diffraction data showed complete occupancy of the anion sites, indicating a composition BaFeO{sub 2}F, with a large displacement of the iron off-site. The magnetic ordering temperature was determined as T{sub N}=645{+-}5 K. Neutron diffraction data at 4.2 K established G-type antiferromagnetism with a magnetic moment per Fe{sup 3+} ion of 3.95 {mu}{sub B}. However, magnetisation measurements indicated the presence of a weak ferromagnetic moment that is assigned to the canting of the antiferromagnetic structure. {sup 57}Fe Moessbauer spectra in the temperature range 10-300 K were fitted with a model of fluoride ion distribution that retains charge neutrality of the perovskite unit cell. - Graphical abstract: The cubic oxide fluoride of composition BaFeO{sub 2}F has been synthesised and characterised. Highlights: > Fluorination of BaFeO{sub 3-{delta}} with polyvinylidene fluoride gives a cubic oxide fluoride of composition BaFeO{sub 2}F. > BaFeO{sub 2}F adopts a canted antiferromagnetic structure and is different from the related phase of composition SrFeO{sub 2}F. > A model of fluoride ion distribution about iron in BaFeO{sub 2}F has been explored.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Surface analysis of mixed-conducting ferrite membranes by the conversion-electron Moessbauer spectroscopy

Conversion-electron Moessbauer spectroscopy analysis of iron surface states in the dense ceramic membranes made of {sup 57}Fe-enriched SrFe{sub 0.7}Al{sub 0.3}O{sub 3-{delta}} perovskite, shows no traces of reductive decomposition or carbide formation in the interfacial layers after operation under air/CH{sub 4} gradient at 1173 K, within the limits of experimental uncertainty. The predominant trivalent state of iron cations at the membrane permeate-side surface exposed to flowing dry methane provides evidence of the kinetic stabilization mechanism, which is only possible due to slow oxygen-exchange kinetics and enables long-term operation of the ferrite-based ceramic reactors for natural gas conversion. At the membrane feed-side surface exposed to air, the fractions of Fe{sup 4+} and Fe{sup 3+} are close to those in the powder equilibrated at atmospheric oxygen pressure, suggesting that the exchange limitations to oxygen transport are essentially localized at the partially reduced surface. - Graphical Abstract: Conversion-electron Moessbauer spectroscopy analysis of dense ceramic membranes made of {sup 57}Fe-enriched SrFe{sub 0.7}Al{sub 0.3}O{sub 3-{delta}} perovskite, shows no reductive decomposition in thin interfacial layers after testing under air/CH{sub 4} gradient, enabling stable operation of the ferrite-based ceramic reactors for partial oxidation of methane. Highlights: > Conversion-electron Moessbauer spectroscopy is used for mixed-conducting membranes. > No decomposition is detected in the membrane surface layers under air/CH{sub 4} gradient. > Due to kinetic stabilization, Fe{sup 3+} states prevail at the surface exposed to methane. > Transmission Moessbauer spectra show perovskite decomposition on equlibration in CH{sub 4}. > Ferrite-based ceramic reactors can stably operate under air/CH{sub 4} gradient.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Effect of Gd substitution on the structure and magnetic properties of YFeO{sub 3} ceramics

High quality Gd-doped YFeO{sub 3} polycrystalline samples were synthesized by solid-state reaction method. The crystal structure of the samples can be described by the space group of Pbnm (No. 62). {sup 57}Fe Moessbauer spectra show that only the high spin Fe{sup 3+} exists and the samples are magnetic ordering at room temperature. The spontaneous magnetization at room temperature was observed and the paramagnetic contribution from Gd{sup 3+} ions was confirmed by the significant enhancement of the magnetization. Temperature-dependent magnetization data correlate with the Gd concentration x and follow the Curie-Weiss law above the ferromagnetic transition temperature. Magnetic measurements suggest that the substitution of Y{sup 3+} ions by Gd{sup 3+} ions effectively enhance the magnetization of YFeO{sub 3}. This is achieved by the additional Gd-Gd interactions, Gd-Fe interactions and the variation of Fe-O-Fe superexchange bond caused by distortion of the crystal structure. - Graphical abstract: The crystallographic structure of YFeO{sub 3} and the magnetic hysteresis loops of Y{sub 1-x}Gd{sub x}FeO{sub 3} (x=0, 0.1, 0.5, and 1) samples at room temperature. Highlights: Black-Right-Pointing-Pointer Y{sub 1-x}Gd{sub x}FeO{sub 3} (0{<=}x{<=}1) ceramics were synthesized by solid state reaction method. Black-Right-Pointing-Pointer Y{sub 1-x}Gd{sub x}FeO{sub 3} (0{<=}x{<=}1) samples are ferromagnetic ordering at room temperature. Black-Right-Pointing-Pointer Results of {sup 57}Fe Moessbauer spectra are typical for Fe{sup 3+} high spin state. Black-Right-Pointing-Pointer Substitution of Y{sup 3+} ions by Gd{sup 3+} ions enhances the magnetization of YFeO{sub 3} obviously.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Magnetic structure of Sr{sub 2}Fe{sub 2}O{sub 5} brownmillerite by single-crystal Mössbauer spectroscopy

In order to determine orientation of the Fe{sup 3+} magnetic moments and electric field gradient (efg) axes in the brownmillerite-type strontium ferrite structure for both iron sublattices where the efg tensor is not axially symmetric, the Mössbauer spectra of powdered and oriented single-crystal Sr{sub 2}Fe{sub 2}O{sub 5} were analyzed by solving the complete Hamiltonian for hyperfine interactions in the excited and ground states of the {sup 57}Fe nuclei. The magnetic moments of both octahedrally and tetrahedrally coordinated iron cations lie on the ac-plane of the orthorhombic unit cell and are parallel to the shortest c-axis, whilst the main efg axes are parallel to the longest crystallographic axis, b. This orientation is similar to that in Ca{sub 2}Fe{sub 2}O{sub 5}, in spite of the structural differences of strontium and calcium ferrite brownmillerites at low temperatures. - Graphical abstract: Mössbauer spectra of powdered and oriented single-crystal Sr{sub 2}Fe{sub 2}O{sub 5}, analyzed by solving the complete Hamiltonian for hyperfine interactions in the excited and ground states of the {sup 57}Fe nuclei, show that the magnetic moments of both octahedrally and tetrahedrally coordinated iron cations are parallel to the shortest c-axis of the orthorhombic brownmillerite unit cell . Display Omitted - Highlights: • Single-crystal Mössbauer spectroscopy is used to study magnetic structure of Sr{sub 2}Fe{sub 2}O{sub 5}. • Complete Hamiltonian for hyperfine interactions in excited and ground states was solved. • Fe{sup 3+} magnetic moments are parallel to the shortest crystallographic axis c. • The orientation of nuclear electric field gradient is similar to that in Ca{sub 2}Fe{sub 2}O{sub 5}.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Crystal structure and Mössbauer studies of the isotypic Fe{sub 6}-cluster compounds RE{sub 15}[Fe{sub 8}C{sub 25}], RE=Dy, Ho

The carboferrates RE{sub 15}[Fe{sub 8}C{sub 25}] (RE=Dy, Ho) were prepared from mixtures of the elements by arc-melting followed with subsequent annealing at 1373 K. The crystal structures were determined from single crystal X-ray diffraction data and revealed an isotypic relationship to Er{sub 15}[Fe{sub 8}C{sub 25}] (hP48, P321). The main feature of the crystal structure is given by Fe{sub 6} cluster units characterized by covalent Fe–Fe bonding interactions. {sup 57}Fe Mössbauer spectra of Dy{sub 15}[Fe{sub 8}C{sub 25}] were fitted by three subspectra with relative spectral weights of about 3:3:2 which is in general agreement with the crystal structure. Below 50 K, an onset of magnetic hyperfine fields at the three iron sites is observed which is supposed to be caused by dipolar fields arising from neighboring, slowly relaxing Dy magnetic moments. - Graphical abstract: Fe{sub 6}-cluster in the crystal structure of RE{sub 15}[Fe{sub 8}C{sub 25}], RE=Dy, Ho. - Highlights: • New carboferrates RE{sub 15}[Fe{sub 8}C{sub 25}] with RE=Dy, Ho have been synthesized. • The crystal structures were refined using single crystal X-ray data. • An orientational relationship between Fe{sub 6}-clusters and Fe in γ-Fe is outlined. • {sup 57}Fe Mössbauer spectra are in agreement with structural data from X-rays. • Magnetic hyperfine fields below 50 K are explained by dipolar fields from Dy atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Material properties of perovskites in the quasi-ternary system LaFeO{sub 3}–LaCoO{sub 3}–LaNiO{sub 3}

An overview is presented on the variation of electrical conductivity, oxygen permeation, and thermal expansion coefficient as a function of the composition of perovskites in the quasi-ternary system LaFeO{sub 3}–LaCoO{sub 3}–LaNiO{sub 3}. Powders of thirteen nominal perovskite compositions were synthesized under identical conditions by the Pechini method. The powder X-ray diffraction data of two series, namely La(Ni{sub 0.5}Fe{sub 0.5}){sub 1−x}Co{sub x}O{sub 3} and LaNi{sub 0.5-x}Fe{sub x}Co{sub 0.5}O{sub 3}, are presented after the powders had been sintered at 1100 °C for 6 h in air. The measurements revealed a rhombohedral structure for all compositions except LaNi{sub 0.5}Fe{sub 0.5}O{sub 3} for which 60% rhombohedral and 40% orthorhombic phase was found. The maximum DC electrical conductivity value of the perovskites at 800 °C was 1229 S cm{sup −1} for the composition LaCoO{sub 3} and the minimum was 91 S cm{sup −1} for the composition LaCo{sub 0.5}Fe{sub 0.5}O{sub 3}. The oxygen permeation of samples with promising conductivities at 800 °C was one order of magnitude lower than that of La{sub 0.6}Sr{sub 0.4}Co{sub 0.8}Fe{sub 0.2}O{sub 3} (LSCF). The highest value of 0.017 ml cm{sup −2} min{sup −1} at 950 °C was obtained with LaNi{sub 0.5}Co{sub 0.5}O{sub 3}. The coefficients of thermal expansion varied in the range of 13.2×10{sup −6} K{sup −1} and 21.9×10{sup −6} K{sup −1} for LaNi{sub 0.5}Fe{sub 0.5}O{sub 3} and LaCoO{sub 3}, respectively. {sup 57}Fe Mössbauer spectroscopy was used as probe for the oxidation states, local environment and magnetic properties of iron ions as a function of chemical composition. The substitution had a great influence on the chemical properties of the materials. - Graphical abstract: Compositional dependence of isothermal electrical conductivity at 800 °C and thermal expansion coefficient in the series La(Fe{sub 0.5}Ni{sub 0.5}){sub (1−x)}Co{sub x}O{sub 3} and LaNi{sub 0.5−x}Fe{sub x}Co{sub 0.5}O{sub 3}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗