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DOE OSTI2020

Materials Data on Nd2(AsRh)3 by Materials Project

Nd2(RhAs)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2(RhAs)3 ribbon oriented in the (0, 0, 1) direction. Nd is bonded in a linear geometry to one Rh and one As atom. The Nd–Rh bond length is 2.24 Å. The Nd–As bond length is 2.85 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a linear geometry to one Nd and one As atom. The Rh–As bond length is 2.37 Å. In the second Rh site, Rh is bonded in a linear geometry to two equivalent As atoms. Both Rh–As bond lengths are 2.27 Å. There are two inequivalent As sites. In the first As site, As is bonded in a linear geometry to one Nd and one Rh atom. In the second As site, As is bonded in a linear geometry to two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(Al3Ir)3 by Materials Project

Nd2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Nd–Al bond distances ranging from 3.09–3.19 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.60–2.64 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.60–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Nd and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Nd and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(Zn2Ge)3 by Materials Project

Nd2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.26 Å) and six longer (3.44 Å) Nd–Zn bond lengths. All Nd–Ge bond lengths are 3.15 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to four equivalent Nd and three equivalent Ge atoms. There are one shorter (2.53 Å) and two longer (2.65 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.54 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Nd and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(Ga3Ru)3 by Materials Project

Nd2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.10–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.67 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.61–2.66 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Ru, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Nd, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.80–3.00 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, three Ru, and five Ga atoms. There are one shorter (2.71 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

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↗
DOE OSTI2020

Materials Data on Nd2(Fe7B2)3 by Materials Project

Nd2(Fe7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded to sixteen Fe atoms to form distorted NdFe16 tetrahedra that share edges with six equivalent NdFe16 tetrahedra and faces with four equivalent FeFe12 cuboctahedra. There are four shorter (2.62 Å) and twelve longer (3.00 Å) Nd–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two equivalent Nd, one Fe, and two equivalent B atoms. The Fe–Fe bond length is 2.60 Å. Both Fe–B bond lengths are 2.15 Å. In the second Fe site, Fe is bonded to one Nd and three equivalent B atoms to form a mixture of distorted edge and corner-sharing FeNdB3 tetrahedra. All Fe–B bond lengths are 2.13 Å. In the third Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share faces with eight equivalent NdFe16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(MoO4)3 by Materials Project

Nd2(MoO4)3 crystallizes in the triclinic P-1 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 2.44–2.57 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 2.44–2.56 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.84 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(SeO4)3 by Materials Project

Nd2(SeO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.61 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(SO4)3 by Materials Project

Nd2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.78 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(Ga3Co)3 by Materials Project

Nd2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.01–3.08 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are two shorter (2.56 Å) and six longer (2.57 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.54–2.58 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Nd, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.86 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, three Co, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(ZnGe2)3 by Materials Project

Nd2(ZnGe2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.27 Å) and four longer (3.42 Å) Nd–Zn bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.12–3.20 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.27 Å) and four longer (3.35 Å) Nd–Zn bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.12–3.21 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 5-coordinate geometry to four Nd and five Ge atoms. There are one shorter (2.52 Å) and four longer (2.60 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded to four Nd and four Ge atoms to form a mixture of distorted edge and face-sharing ZnNd4Ge4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.68 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Nd and five Zn atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two Nd, one Zn, and three equivalent Ge atoms. There are one shorter (2.50 Å) and two longer (2.57 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Nd and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(InSn)3 by Materials Project

Nd2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd is bonded to six In and six Sn atoms to form NdIn6Sn6 cuboctahedra that share corners with twelve equivalent NdIn6Sn6 cuboctahedra, edges with twelve InNd4In2Sn6 cuboctahedra, edges with twelve SnNd4In4Sn4 cuboctahedra, faces with six equivalent NdIn6Sn6 cuboctahedra, faces with six InNd4In2Sn6 cuboctahedra, and faces with six SnNd4In4Sn4 cuboctahedra. There are four shorter (3.36 Å) and two longer (3.39 Å) Nd–In bond lengths. There are a spread of Nd–Sn bond distances ranging from 3.33–3.38 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Nd, two equivalent In, and six Sn atoms to form distorted InNd4In2Sn6 cuboctahedra that share corners with twelve equivalent InNd4In2Sn6 cuboctahedra, edges with four equivalent InNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with twelve SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In4Sn4 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.35 Å. There are four shorter (3.36 Å) and two longer (3.37 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted InNd4In4Sn4 cuboctahedra that share corners with four equivalent InNd4In4Sn4 cuboctahedra, corners with eight equivalent SnNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In4Sn4 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.36 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted SnNd4In4Sn4 cuboctahedra that share corners with four equivalent SnNd4In4Sn4 cuboctahedra, corners with eight equivalent InNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In8 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six InNd4In2Sn6 cuboctahedra, and faces with eight SnNd4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.36 Å. In the second Sn site, Sn is bonded to four equivalent Nd and eight In atoms to form SnNd4In8 cuboctahedra that share corners with twelve SnNd4In8 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In8 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted SnNd4In4Sn4 cuboctahedra that share corners with twelve SnNd4In8 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with sixteen InNd4In2Sn6 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with four equivalent InNd4In2Sn6 cuboctahedra, and faces with ten SnNd4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(InCu3)3 by Materials Project

Nd2(Cu3In)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Cu and five In atoms. There are a spread of Nd–Cu bond distances ranging from 2.98–3.58 Å. There are a spread of Nd–In bond distances ranging from 3.09–3.47 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Cu and six In atoms. There are a spread of Nd–Cu bond distances ranging from 3.02–3.43 Å. There are four shorter (3.05 Å) and two longer (3.38 Å) Nd–In bond lengths. In the third Nd site, Nd is bonded in a 8-coordinate geometry to twelve Cu and six In atoms. There are a spread of Nd–Cu bond distances ranging from 3.11–3.36 Å. There are four shorter (3.42 Å) and two longer (3.43 Å) Nd–In bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Nd, three Cu, and four In atoms. There are two shorter (2.49 Å) and one longer (2.67 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.70–3.10 Å. In the second Cu site, Cu is bonded to three Nd, six Cu, and three In atoms to form distorted CuNd3In3Cu6 cuboctahedra that share corners with nine CuNd3In3Cu6 cuboctahedra, an edgeedge with one CuNd3In4Cu5 cuboctahedra, and faces with six CuNd3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.68 Å. There are a spread of Cu–In bond distances ranging from 2.63–2.81 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Nd, six Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–3.16 Å. There are one shorter (2.84 Å) and two longer (2.95 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded to three Nd, five Cu, and four In atoms to form a mixture of distorted edge, corner, and face-sharing CuNd3In4Cu5 cuboctahedra. There are one shorter (2.51 Å) and two longer (2.62 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.75–2.82 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three Nd, six Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–2.67 Å. There are a spread of Cu–In bond distances ranging from 2.65–2.89 Å. In the sixth Cu site, Cu is bonded to three equivalent Nd, seven Cu, and two equivalent In atoms to form distorted CuNd3In2Cu7 cuboctahedra that share corners with eight CuNd3In3Cu6 cuboctahedra, edges with two equivalent CuNd3In2Cu7 cuboctahedra, and faces with five CuNd3In3Cu6 cuboctahedra. The Cu–Cu bond length is 2.66 Å. Both Cu–In bond lengths are 2.91 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to three Nd, five Cu, and three In atoms. There are one shorter (2.68 Å) and two longer (3.16 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Nd and ten Cu atoms. In the second In site, In is bonded in a 1-coordinate geometry to four Nd and ten Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to three Nd and eight Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(WO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(Al3Co)3 by Materials Project

Nd2Co3Al9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Nd–Al bond distances ranging from 3.04–3.16 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.55–2.62 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.57–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Nd, three Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Co, and six Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Nd, three Co, and four Al atoms. Both Al–Al bond lengths are 2.96 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and six Al atoms. The Al–Al bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Challenges in selecting appropriate electrodes for high-temperature molten salt systems

Based on a specific molten salt (e.g., chloride, fluoride, iodide) investigated, different working and reference electrode materials can be selected considering the chemical and thermal stability of the electrochemical cell components. In this talk, the electrode materials and challenges encountered with a spectro-electrochemical setup installed inside a glovebox, and the solutions implemented to address these challenges, specifically for the chloride and iodide molten salts will be presented. For molten chlorides, the fundamental interactions between neodymium chloride (NdCl3) and Nd metal in lithium chloride-potassium chloride eutectic salt were investigated at 773 K. The electrochemical transitions Nd2+,3+/Nd(s) were analyzed using an inert W electrode with cyclic voltammetry and chronoamperometry techniques, coupled with in-situ UV-Vis spectroscopy to elucidate the kinetic pathways of this disproportionation reaction (eq. 1). Nd(s) + NdCl3 = NdCl2 (1) For molten iodides, the challenges related to working electrode selectivity and present spectro-electrochemical results obtained from cyclic voltammetry measurements conducted at 673 K will be discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGaSi by Materials Project

NdGaSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing NdSi6 pentagonal pyramids. There are two shorter (3.19 Å) and four longer (3.22 Å) Nd–Si bond lengths. Ga2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 3-coordinate geometry to six equivalent Nd2+ and three equivalent Ga2+ atoms. In the second Si4- site, Si4- is bonded in a 3-coordinate geometry to six equivalent Nd2+ and three equivalent Ga2+ atoms. There are two shorter (3.19 Å) and four longer (3.22 Å) Si–Nd bond lengths. There are one shorter (2.40 Å) and two longer (2.42 Å) Si–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSiPd by Materials Project

NdPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Nd–Pd bond distances ranging from 3.02–3.18 Å. There are a spread of Nd–Si bond distances ranging from 3.16–3.33 Å. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.03–3.19 Å. In the third Nd2+ site, Nd2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Nd–Pd bond distances ranging from 2.99–3.22 Å. There are a spread of Nd–Si bond distances ranging from 3.12–3.33 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to five Nd2+ and three Si4- atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to three equivalent Nd2+ and three equivalent Si4- atoms. There are two shorter (2.57 Å) and one longer (2.64 Å) Pd–Si bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 3-coordinate geometry to four Nd2+ and four Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.59–2.93 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+ and four Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+, three equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.64 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+, three Pd2+, and one Si4- atom.

36 MATERIALS SCIENCE↗