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DOE OSTI2020

Materials Data on Mn(NbSe2)3 by Materials Project

Mn(NbSe2)3 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent MnSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one MnSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.61 Å) and three longer (2.63 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent MnSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.63 Å. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Mn–Se bond lengths are 2.43 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3ZnAu by Materials Project

Nb3AuZn crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to six equivalent Nb, three equivalent Au, and three equivalent Zn atoms. There are four shorter (2.94 Å) and two longer (2.98 Å) Nb–Nb bond lengths. There are a spread of Nb–Au bond distances ranging from 2.89–2.96 Å. There are a spread of Nb–Zn bond distances ranging from 2.81–3.01 Å. Au is bonded to nine equivalent Nb and three equivalent Zn atoms to form a mixture of distorted corner and face-sharing AuNb9Zn3 cuboctahedra. All Au–Zn bond lengths are 2.63 Å. Zn is bonded in a 3-coordinate geometry to nine equivalent Nb and three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Pb14O39 by Materials Project

Nb10Pb14O39 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with five PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.88 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.88 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.02 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.13 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.79 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.84 Å. In the seventh Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with two equivalent PbO8 hexagonal bipyramids, edges with two PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.86 Å. In the eighth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.80 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.09 Å. In the tenth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with two equivalent PbO7 hexagonal pyramids and edges with four NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.34–2.98 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twentieth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Co3Ge by Materials Project

Nb2Co3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Co, and three equivalent Ge atoms. There are one shorter (2.90 Å) and three longer (2.98 Å) Nb–Nb bond lengths. There are three shorter (2.76 Å) and six longer (2.85 Å) Nb–Co bond lengths. All Nb–Ge bond lengths are 2.87 Å. Co is bonded to six equivalent Nb, four equivalent Co, and two equivalent Ge atoms to form distorted CoNb6Co4Ge2 cuboctahedra that share corners with four equivalent GeNb6Co6 cuboctahedra, corners with fourteen equivalent CoNb6Co4Ge2 cuboctahedra, edges with six equivalent CoNb6Co4Ge2 cuboctahedra, faces with six equivalent GeNb6Co6 cuboctahedra, and faces with twelve equivalent CoNb6Co4Ge2 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.53 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.41 Å. Ge is bonded to six equivalent Nb and six equivalent Co atoms to form GeNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb6Co4Ge2 cuboctahedra, edges with six equivalent GeNb6Co6 cuboctahedra, faces with two equivalent GeNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb6Co4Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6RuRh by Materials Project

Nb6RuRh crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ru, and two equivalent Rh atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Nb–Nb bond lengths. Both Nb–Ru bond lengths are 2.89 Å. Both Nb–Rh bond lengths are 2.90 Å. Ru is bonded to twelve equivalent Nb atoms to form RuNb12 cuboctahedra that share edges with six equivalent RuNb12 cuboctahedra and faces with eight equivalent RhNb12 cuboctahedra. Rh is bonded to twelve equivalent Nb atoms to form RhNb12 cuboctahedra that share edges with six equivalent RhNb12 cuboctahedra and faces with eight equivalent RuNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Al3Ir by Materials Project

Nb2IrAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 3-coordinate geometry to four equivalent Nb, three equivalent Ir, and nine equivalent Al atoms. There are one shorter (2.83 Å) and three longer (3.24 Å) Nb–Nb bond lengths. All Nb–Ir bond lengths are 3.07 Å. There are six shorter (2.97 Å) and three longer (2.98 Å) Nb–Al bond lengths. Ir is bonded to six equivalent Nb and six equivalent Al atoms to form a mixture of distorted edge and face-sharing IrNb6Al6 cuboctahedra. All Ir–Al bond lengths are 2.52 Å. Al is bonded in a distorted water-like geometry to six equivalent Nb and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6GaSi by Materials Project

Nb6GaSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ga, and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.65 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.90 Å. Both Nb–Si bond lengths are 2.87 Å. Ga is bonded to twelve equivalent Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent SiNb12 cuboctahedra. Si is bonded to twelve equivalent Nb atoms to form SiNb12 cuboctahedra that share edges with six equivalent SiNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbVCr by Materials Project

NbVCr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, six equivalent V, and six equivalent Cr atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Nb–Nb bond lengths. There are four shorter (2.91 Å) and two longer (2.94 Å) Nb–V bond lengths. There are two shorter (2.91 Å) and four longer (2.95 Å) Nb–Cr bond lengths. V is bonded to six equivalent Nb, two equivalent V, and four equivalent Cr atoms to form VNb6V2Cr4 cuboctahedra that share corners with eight equivalent CrNb6V4Cr2 cuboctahedra, corners with ten equivalent VNb6V2Cr4 cuboctahedra, edges with six equivalent VNb6V2Cr4 cuboctahedra, faces with six equivalent VNb6V2Cr4 cuboctahedra, and faces with twelve equivalent CrNb6V4Cr2 cuboctahedra. Both V–V bond lengths are 2.52 Å. All V–Cr bond lengths are 2.50 Å. Cr is bonded to six equivalent Nb, four equivalent V, and two equivalent Cr atoms to form CrNb6V4Cr2 cuboctahedra that share corners with eight equivalent VNb6V2Cr4 cuboctahedra, corners with ten equivalent CrNb6V4Cr2 cuboctahedra, edges with six equivalent CrNb6V4Cr2 cuboctahedra, faces with six equivalent CrNb6V4Cr2 cuboctahedra, and faces with twelve equivalent VNb6V2Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(NbSe2)3 by Materials Project

Ti(NbSe2)3 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Ti–Se bond lengths are 2.59 Å. There are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent TiSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–Se bond lengths are 2.62 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent TiSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one TiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.62 Å) and three longer (2.64 Å) Nb–Se bond lengths. Se2- is bonded to one Ti4+ and three Nb+2.67+ atoms to form a mixture of distorted edge, corner, and face-sharing SeTiNb3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNb2Pd9 by Materials Project

ZrNb2Pd9 is Uranium Silicide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Pd atoms to form ZrPd12 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with eight equivalent PdNb4Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent ZrPd12 cuboctahedra, and faces with ten PdZr2Nb2Pd8 cuboctahedra. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zr–Pd bond lengths. Nb is bonded to twelve Pd atoms to form NbPd12 cuboctahedra that share corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with thirteen PdZr2Nb2Pd8 cuboctahedra. There are a spread of Nb–Pd bond distances ranging from 2.80–2.84 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the second Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with fourteen PdZr2Nb2Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. Both Pd–Zr bond lengths are 2.89 Å. Both Pd–Nb bond lengths are 2.80 Å. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the fourth Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.89 Å) Pd–Pd bond lengths. In the fifth Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Zr and eight Pd atoms. In the sixth Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with twenty PdZr2Nb2Pd8 cuboctahedra, a faceface with one ZrPd12 cuboctahedra, faces with five equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6AlGe by Materials Project

Nb6AlGe crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to ten equivalent Nb, two equivalent Al, and two equivalent Ge atoms. There are two shorter (2.60 Å) and eight longer (3.18 Å) Nb–Nb bond lengths. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.90 Å. Al is bonded to twelve equivalent Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent GeNb12 cuboctahedra. Ge is bonded to twelve equivalent Nb atoms to form GeNb12 cuboctahedra that share edges with six equivalent GeNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6SnGe by Materials Project

Nb6SnGe crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Ge atoms. There are one shorter (2.55 Å) and one longer (2.71 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.96 Å. Both Nb–Ge bond lengths are 2.92 Å. Sn is bonded to twelve equivalent Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra and faces with eight equivalent GeNb12 cuboctahedra. Ge is bonded to twelve equivalent Nb atoms to form GeNb12 cuboctahedra that share edges with six equivalent GeNb12 cuboctahedra and faces with eight equivalent SnNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6GePt by Materials Project

Nb6PtGe crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Pt, and two equivalent Ge atoms. Both Nb–Nb bond lengths are 2.60 Å. Both Nb–Pt bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.90 Å. Pt is bonded to twelve equivalent Nb atoms to form PtNb12 cuboctahedra that share edges with six equivalent PtNb12 cuboctahedra and faces with eight equivalent GeNb12 cuboctahedra. Ge is bonded to twelve equivalent Nb atoms to form GeNb12 cuboctahedra that share edges with six equivalent GeNb12 cuboctahedra and faces with eight equivalent PtNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6GaSb by Materials Project

Nb6GaSb crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ga, and two equivalent Sb atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.94 Å. Both Nb–Sb bond lengths are 2.94 Å. Ga is bonded to twelve equivalent Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent SbNb12 cuboctahedra. Sb is bonded to twelve equivalent Nb atoms to form SbNb12 cuboctahedra that share edges with six equivalent SbNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6OsAu by Materials Project

Nb6OsAu crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Os, and two equivalent Au atoms. There are one shorter (2.55 Å) and one longer (2.66 Å) Nb–Nb bond lengths. Both Nb–Os bond lengths are 2.90 Å. Both Nb–Au bond lengths are 2.92 Å. Os is bonded to twelve equivalent Nb atoms to form OsNb12 cuboctahedra that share edges with six equivalent OsNb12 cuboctahedra and faces with eight equivalent AuNb12 cuboctahedra. Au is bonded to twelve equivalent Nb atoms to form AuNb12 cuboctahedra that share edges with six equivalent AuNb12 cuboctahedra and faces with eight equivalent OsNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2(AlGa)3 by Materials Project

Nb2(GaAl)3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nb is bonded to six Ga and six Al atoms to form NbAl6Ga6 cuboctahedra that share corners with four equivalent NbAl6Ga6 cuboctahedra, corners with eight equivalent AlNb4Al2Ga6 cuboctahedra, edges with four equivalent AlNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with twelve GaNb4Al4Ga4 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra. All Nb–Ga bond lengths are 2.90 Å. There are four shorter (2.71 Å) and two longer (2.90 Å) Nb–Al bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with twelve GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with sixteen AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with four equivalent AlNb4Al2Ga6 cuboctahedra, and faces with ten GaNb4Al4Ga4 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. All Ga–Al bond lengths are 2.91 Å. In the second Ga site, Ga is bonded to four equivalent Nb and eight Al atoms to form GaNb4Al8 cuboctahedra that share corners with twelve GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra. There are four shorter (2.71 Å) and four longer (2.89 Å) Ga–Al bond lengths. In the third Ga site, Ga is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with four equivalent GaNb4Al4Ga4 cuboctahedra, corners with eight equivalent AlNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al8 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six AlNb4Al2Ga6 cuboctahedra, and faces with eight GaNb4Al4Ga4 cuboctahedra. All Ga–Al bond lengths are 2.91 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb, six Ga, and two equivalent Al atoms to form AlNb4Al2Ga6 cuboctahedra that share corners with four equivalent AlNb4Al2Ga6 cuboctahedra, corners with eight equivalent NbAl6Ga6 cuboctahedra, edges with twelve GaNb4Al4Ga4 cuboctahedra, edges with twelve AlNb4Al2Ga6 cuboctahedra, faces with six equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with six AlNb4Al2Ga6 cuboctahedra. Both Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form distorted AlNb4Al4Ga4 cuboctahedra that share corners with four equivalent AlNb4Al4Ga4 cuboctahedra, corners with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al8 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4H3S8 by Materials Project

NbS2(NbHS2)3 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of three NbHS2 sheets oriented in the (0, 0, 1) direction and one NbS2 sheet oriented in the (0, 0, 1) direction. In each NbHS2 sheet, Nb+3.25+ is bonded in a distorted trigonal planar geometry to three equivalent H1+ and six equivalent S2- atoms. All Nb–H bond lengths are 1.94 Å. All Nb–S bond lengths are 2.54 Å. H1+ is bonded in a trigonal planar geometry to three equivalent Nb+3.25+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms. In the NbS2 sheet, Nb+3.25+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2GaNi3 by Materials Project

Nb2Ni3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Ni, and three equivalent Ga atoms. There are one shorter (2.96 Å) and three longer (2.99 Å) Nb–Nb bond lengths. There are three shorter (2.77 Å) and six longer (2.87 Å) Nb–Ni bond lengths. All Nb–Ga bond lengths are 2.88 Å. Ni is bonded to six equivalent Nb, four equivalent Ni, and two equivalent Ga atoms to form NiNb6Ga2Ni4 cuboctahedra that share corners with four equivalent GaNb6Ni6 cuboctahedra, corners with fourteen equivalent NiNb6Ga2Ni4 cuboctahedra, edges with six equivalent NiNb6Ga2Ni4 cuboctahedra, faces with six equivalent GaNb6Ni6 cuboctahedra, and faces with twelve equivalent NiNb6Ga2Ni4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. Ga is bonded to six equivalent Nb and six equivalent Ni atoms to form GaNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb6Ga2Ni4 cuboctahedra, edges with six equivalent GaNb6Ni6 cuboctahedra, faces with two equivalent GaNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb6Ga2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗