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DOE OSTI2020

Materials Data on Nd2TiO5 by Materials Project

Nd2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent NdO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent NdO7 hexagonal pyramids, edges with two equivalent NdO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent NdO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent NdO7 hexagonal pyramids, edges with three equivalent NdO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.43–2.46 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with three equivalent NdO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent NdO7 hexagonal pyramids, and edges with two equivalent NdO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ONd3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd3Ti tetrahedra and edges with three ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with eight ONd3Ti tetrahedra and edges with three ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTiO3 by Materials Project

NdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.75 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are two shorter (2.04 Å) and four longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd2+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd19Ti20O60 by Materials Project

Nd19Ti20O60 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the fifth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.78 Å. In the seventh Nd site, Nd is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the eighth Nd site, Nd is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.76 Å. In the ninth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.74 Å. In the tenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.73 Å. In the eleventh Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.91 Å. In the twelfth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.72 Å. In the thirteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. In the fourteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. In the fifteenth Nd site, Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.21 Å. In the sixteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the seventeenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the eighteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. In the nineteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.73 Å. There are twenty inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.04 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ti–O bond lengths. In the fourteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ti–O bond distances ranging from 2.01–2.06 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Nd and two Ti atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Nd and two Ti atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-fourth O site, O is bonded to two Nd and two Ti atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Nd and two Ti atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-eighth O site, O is bonded to two Nd and two Ti atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fortieth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-first O site, O is bonded to two Nd and two Ti atoms to form distorted corner-sharing ONd2Ti2 trigonal pyramids. In the forty-second O site, O is bonded in a 3-coordinate geometry to two Nd and two Ti atoms. In the forty-third O site, O is bonded to two Nd and two Ti atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the forty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the forty-seventh O si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd11Ti16O48 by Materials Project

Nd11Ti16O48 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twelve inequivalent Nd+2.91+ sites. In the first Nd+2.91+ site, Nd+2.91+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.73 Å. In the second Nd+2.91+ site, Nd+2.91+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.78 Å. In the third Nd+2.91+ site, Nd+2.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.65 Å. In the fourth Nd+2.91+ site, Nd+2.91+ is bonded in a 11-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.52 Å. In the fifth Nd+2.91+ site, Nd+2.91+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–3.02 Å. In the sixth Nd+2.91+ site, Nd+2.91+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.52 Å. In the seventh Nd+2.91+ site, Nd+2.91+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.72 Å. In the eighth Nd+2.91+ site, Nd+2.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.85 Å. In the ninth Nd+2.91+ site, Nd+2.91+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–3.03 Å. In the tenth Nd+2.91+ site, Nd+2.91+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.91 Å. In the eleventh Nd+2.91+ site, Nd+2.91+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.64 Å. In the twelfth Nd+2.91+ site, Nd+2.91+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.56 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.36 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–33°. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–27°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–36°. There are a spread of Ti–O bond distances ranging from 1.82–2.31 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nd+2.91+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.91+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd+2.91+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nd+2.91+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Nd+2.91+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two Nd+2.91+ and two equivalent Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to two Nd+2.91+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Nd+2.91+ and two equivalent Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗