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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdOF by Materials Project

NdOF is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Nd–O bond lengths are 2.45 Å. All Nd–F bond lengths are 2.45 Å. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with four equivalent FNd4 tetrahedra, corners with twelve equivalent ONd4 tetrahedra, and edges with six equivalent FNd4 tetrahedra. F1- is bonded to four equivalent Nd3+ atoms to form FNd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with twelve equivalent FNd4 tetrahedra, and edges with six equivalent ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdOF by Materials Project

NdOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Nd–O bond lengths are 2.38 Å. There are three shorter (2.55 Å) and one longer (2.56 Å) Nd–F bond lengths. O2- is bonded to four equivalent Nd3+ atoms to form distorted ONd4 tetrahedra that share corners with six equivalent ONd4 tetrahedra, corners with ten equivalent FNd4 tetrahedra, edges with three equivalent ONd4 tetrahedra, and edges with three equivalent FNd4 tetrahedra. F1- is bonded to four equivalent Nd3+ atoms to form distorted FNd4 tetrahedra that share corners with six equivalent FNd4 tetrahedra, corners with ten equivalent ONd4 tetrahedra, edges with three equivalent ONd4 tetrahedra, and edges with three equivalent FNd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3O2F5 by Materials Project

Nd3O2F5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to three O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing NdO3F4 pentagonal bipyramids. There are two shorter (2.25 Å) and one longer (2.43 Å) Nd–O bond lengths. There are a spread of Nd–F bond distances ranging from 2.44–2.56 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. Both Nd–O bond lengths are 2.31 Å. There are a spread of Nd–F bond distances ranging from 2.47–2.73 Å. In the third Nd3+ site, Nd3+ is bonded to three O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing NdO3F4 hexagonal pyramids. There are one shorter (2.25 Å) and two longer (2.33 Å) Nd–O bond lengths. There are one shorter (2.36 Å) and three longer (2.52 Å) Nd–F bond lengths. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Nd–O bond length is 2.43 Å. There are a spread of Nd–F bond distances ranging from 2.22–2.42 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.51 Å. There are two shorter (2.50 Å) and one longer (2.55 Å) Nd–F bond lengths. In the sixth Nd3+ site, Nd3+ is bonded to one O2- and six F1- atoms to form distorted NdOF6 hexagonal pyramids that share corners with four equivalent NdO3F4 pentagonal bipyramids and edges with two equivalent NdOF6 hexagonal pyramids. The Nd–O bond length is 2.22 Å. There are a spread of Nd–F bond distances ranging from 2.35–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Nd3+ and one F1- atom. The O–F bond length is 2.49 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ and one O2- atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Nd3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Nd3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4O3F7 by Materials Project

Nd4O3F7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted q6 geometry to three O and six F atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.54 Å. There are a spread of Nd–F bond distances ranging from 2.41–2.56 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to three O and six F atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.49 Å. There are a spread of Nd–F bond distances ranging from 2.44–2.67 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with eight FNd4 tetrahedra, edges with two equivalent FNd4 tetrahedra, and edges with four ONd4 tetrahedra. In the second O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with four equivalent FNd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with four FNd4 tetrahedra. In the third O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with eight FNd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. There are five inequivalent F sites. In the first F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent FNd4 tetrahedra, corners with eight ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the third F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent FNd4 tetrahedra, corners with eight ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the fifth F site, F is bonded to four Nd atoms to form FNd4 tetrahedra that share corners with four equivalent ONd4 tetrahedra, corners with eight FNd4 tetrahedra, and edges with four ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(OF)3 by Materials Project

Nd2(OF)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted q6 geometry to three equivalent O and six equivalent F atoms. All Nd–O bond lengths are 2.45 Å. All Nd–F bond lengths are 2.54 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to six equivalent O and three equivalent F atoms. All Nd–O bond lengths are 2.44 Å. All Nd–F bond lengths are 2.40 Å. O is bonded in a trigonal non-coplanar geometry to three Nd atoms. F is bonded in a trigonal non-coplanar geometry to three Nd atoms.

36 MATERIALS SCIENCE↗