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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2GeO5 by Materials Project

Nd2GeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.70 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.62 Å. Ge4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.86–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with five ONd4 tetrahedra and edges with three ONd3Ge tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one O2- atom. The O–O bond length is 1.54 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded to three Nd3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ONd3Ge tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+, one Ge4+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4GeO8 by Materials Project

Nd4O4(GeO4) crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.89 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.74 Å. In the third Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra and edges with two equivalent NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.36–2.59 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.90 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.76 Å. In the sixth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra and edges with two equivalent NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.36–2.59 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form distorted ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with two equivalent ONd3Ge trigonal pyramids, and edges with four ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Nd3+ atoms to form distorted ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, a cornercorner with one ONd3Ge trigonal pyramid, and edges with four ONd4 tetrahedra. In the sixth O2- site, O2- is bonded to three Nd3+ and one Ge4+ atom to form distorted corner-sharing ONd3Ge trigonal pyramids. In the seventh O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with two equivalent ONd3Ge trigonal pyramids, and edges with four ONd4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with eight ONd4 tetrahedra, a cornercorner with one ONd3Ge trigonal pyramid, and edges with four ONd4 tetrahedra. In the tenth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with eight ONd4 tetrahedra, a cornercorner with one ONd3Ge trigonal pyramid, and edges with four ONd4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, a cornercorner with one ONd3Ge trigonal pyramid, and edges with four ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Nd2Ge2O7 by Materials Project

Nd2Ge2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.85 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.58 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.81 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.75 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.91 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.81 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.68 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.71 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.61 Å. There are twelve inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.88 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.89 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the eighth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the ninth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the tenth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.89 Å. In the eleventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the twelfth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.89 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two Ge4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Ge4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ge4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Ge4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ge4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Ge4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Ge4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Ge4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Ge4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Ge4+ atom. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Nd3+ and one Ge4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Ge4+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Ge4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ge4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Ge4+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Ge4+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Ge4+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2GeO5 by Materials Project

Nd2GeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.72 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 GeO4 tetrahedra, edges with six equivalent NdO7 hexagonal pyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NdO7 hexagonal pyramids and an edgeedge with one NdO7 hexagonal pyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Ge3O13 by Materials Project

Nd5Ge3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.91 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.80 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd+2.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd+2.80+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗