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Materials Data on Nb4VS8 by Materials Project

Nb4VS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent VS6 octahedra. All Nb–S bond lengths are 2.49 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent VS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.46 Å) and four longer (2.52 Å) Nb–S bond lengths. V2+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All V–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.50+ and one V2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nb4NiS8 by Materials Project

Nb4NiS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent NiS6 octahedra. All Nb–S bond lengths are 2.49 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent NiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.51 Å) Nb–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ni–S bond lengths are 2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nb4FeSe8 by Materials Project

Nb4FeSe8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent NbSe6 pentagonal pyramids and faces with two equivalent FeSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent FeSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.59 Å) and four longer (2.64 Å) Nb–Se bond lengths. Fe2+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Fe–Se bond lengths are 2.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.50+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbMg6Nb by Materials Project

RbMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with six equivalent RbMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with six equivalent NbMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.27–3.36 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.30 Å. Both Mg–Nb bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. All Mg–Mg bond lengths are 3.18 Å. Both Mg–Nb bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.48 Å. There are one shorter (3.20 Å) and one longer (3.38 Å) Mg–Nb bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, eight Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.36 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent RbMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on SrMg6Nb by Materials Project

SrMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Nb2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.24–3.43 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Nb atoms to form distorted MgSr2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Nb2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.26 Å. There are one shorter (3.23 Å) and one longer (3.25 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.08 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.09 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on NbAlCo4 by Materials Project

NbCo4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Co, and one Al atom. All Nb–Nb bond lengths are 3.03 Å. There are a spread of Nb–Co bond distances ranging from 2.69–2.91 Å. The Nb–Al bond length is 2.78 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co and six equivalent Al atoms to form CoAl6Co6 cuboctahedra that share corners with twelve equivalent CoNb3Al3Co6 cuboctahedra, edges with six equivalent CoAl6Co6 cuboctahedra, and faces with twenty CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.35 Å. All Co–Al bond lengths are 2.76 Å. In the second Co site, Co is bonded to six equivalent Nb and six equivalent Co atoms to form CoNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb3Al3Co6 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with twenty CoAl6Co6 cuboctahedra. All Co–Co bond lengths are 2.38 Å. In the third Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Al atoms to form CoNb3Al3Co6 cuboctahedra that share corners with eighteen CoAl6Co6 cuboctahedra, edges with six equivalent CoNb3Al3Co6 cuboctahedra, and faces with eighteen CoAl6Co6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.40 Å) Co–Co bond lengths. There are one shorter (2.65 Å) and two longer (2.80 Å) Co–Al bond lengths. Al is bonded in a 12-coordinate geometry to one Nb, twelve Co, and three equivalent Al atoms. All Al–Al bond lengths are 2.84 Å.

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Materials Data on NbRh by Materials Project

NbRh is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to eight Rh atoms to form a mixture of distorted face, edge, and corner-sharing NbRh8 cuboctahedra. There are six shorter (2.80 Å) and two longer (2.85 Å) Nb–Rh bond lengths. In the second Nb site, Nb is bonded to eight Rh atoms to form a mixture of distorted face, edge, and corner-sharing NbRh8 cuboctahedra. There are a spread of Nb–Rh bond distances ranging from 2.79–2.83 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Nb atoms to form a mixture of distorted face, edge, and corner-sharing RhNb8 cuboctahedra. In the second Rh site, Rh is bonded to eight Nb atoms to form a mixture of distorted face, edge, and corner-sharing RhNb8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CaNb4O14 by Materials Project

CaNb4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six equivalent NbO6 octahedra. There are two shorter (2.48 Å) and six longer (2.63 Å) Ca–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.00 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–42°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms.

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Materials Data on Nb4FeS8 by Materials Project

Nb4FeS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent FeS6 octahedra. All Nb–S bond lengths are 2.46 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent FeS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.45 Å) and four longer (2.52 Å) Nb–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Fe–S bond lengths are 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.50+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ZrNbFe4 by Materials Project

ZrNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Nb, and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. The Zr–Nb bond length is 3.03 Å. There are a spread of Zr–Fe bond distances ranging from 2.88–2.97 Å. Nb is bonded in a 12-coordinate geometry to one Zr, three equivalent Nb, and twelve Fe atoms. All Nb–Nb bond lengths are 2.97 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Zr, three equivalent Nb, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr3Nb3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.50 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. In the third Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Nb4Pb3(O6F)2 by Materials Project

Nb4Pb3(O6F)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Nb–O bond distances ranging from 1.84–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of Nb–O bond distances ranging from 1.95–2.05 Å. The Nb–F bond length is 2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Nb–O bond distances ranging from 1.81–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. The Nb–F bond length is 2.10 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.79 Å. Both Pb–F bond lengths are 2.53 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.90 Å. There are one shorter (2.49 Å) and one longer (2.70 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.96 Å. There are one shorter (2.50 Å) and one longer (2.53 Å) Pb–F bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.28–3.04 Å. The Pb–F bond length is 2.84 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.43–2.97 Å. The Pb–F bond length is 2.57 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.00 Å. There are one shorter (2.36 Å) and one longer (2.65 Å) Pb–F bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees 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 distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Pb2+ atoms to form distorted ONb2Pb2 tetrahedra that share corners with four FPb4 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form distorted edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with two equivalent ONb2Pb2 tetrahedra and an edgeedge with one FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with two equivalent ONb2Pb2 tetrahedra and an edgeedge with one FPb4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Nb5+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Nb5+ and one Pb2+ atom.

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Materials Data on NbAlCr4 by Materials Project

NbCr4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Cr, and one Al atom. All Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Cr bond distances ranging from 2.84–2.88 Å. The Nb–Al bond length is 2.91 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Al atoms to form CrAl6Cr6 cuboctahedra that share corners with twelve equivalent CrNb3Al3Cr6 cuboctahedra, edges with six equivalent CrAl6Cr6 cuboctahedra, and faces with twenty CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.40 Å. All Cr–Al bond lengths are 2.87 Å. In the second Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve equivalent CrNb3Al3Cr6 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with twenty CrAl6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the third Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Al atoms to form CrNb3Al3Cr6 cuboctahedra that share corners with eighteen CrAl6Cr6 cuboctahedra, edges with six equivalent CrNb3Al3Cr6 cuboctahedra, and faces with eighteen CrAl6Cr6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.77 Å) and two longer (2.83 Å) Cr–Al bond lengths. Al is bonded in a 9-coordinate geometry to one Nb, twelve Cr, and three equivalent Al atoms. All Al–Al bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Nb4CoS8 by Materials Project

Nb4CoS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent CoS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent CoS6 octahedra. All Nb–S bond lengths are 2.48 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Co–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Co2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.

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Materials Data on NbSi4O13 by Materials Project

(Nb(SiO3)4)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Nb(SiO3)4 framework. In the Nb(SiO3)4 framework, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the fifth O site, O is bonded in a single-bond geometry to one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NbIr by Materials Project

IrNb is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to eight Ir atoms to form a mixture of distorted corner, edge, and face-sharing NbIr8 cuboctahedra. There are a spread of Nb–Ir bond distances ranging from 2.80–2.86 Å. In the second Nb site, Nb is bonded to eight Ir atoms to form a mixture of distorted corner, edge, and face-sharing NbIr8 cuboctahedra. There are a spread of Nb–Ir bond distances ranging from 2.80–2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Nb atoms to form a mixture of distorted corner, edge, and face-sharing IrNb8 cuboctahedra. In the second Ir site, Ir is bonded to eight Nb atoms to form a mixture of distorted corner, edge, and face-sharing IrNb8 cuboctahedra.

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DOE OSTI2020

Materials Data on Zr3NbZn8 by Materials Project

Zr3NbZn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Zn atoms. There are three shorter (3.20 Å) and one longer (3.21 Å) Zr–Zr bond lengths. There are three shorter (3.05 Å) and nine longer (3.07 Å) Zr–Zn bond lengths. In the second Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Nb, and twelve Zn atoms. The Zr–Nb bond length is 3.13 Å. There are a spread of Zr–Zn bond distances ranging from 3.04–3.11 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Nb, and twelve Zn atoms. All Zr–Nb bond lengths are 3.18 Å. There are three shorter (2.98 Å) and nine longer (3.05 Å) Zr–Zn bond lengths. Nb is bonded in a 4-coordinate geometry to four Zr and twelve Zn atoms. There are a spread of Nb–Zn bond distances ranging from 3.01–3.05 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Zr, two equivalent Nb, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr4Nb2Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.62 Å. In the second Zn site, Zn is bonded to five Zr, one Nb, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr5NbZn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.63 Å. In the third Zn site, Zn is bonded to three equivalent Zr, three equivalent Nb, and six Zn atoms to form ZnZr3Nb3Zn6 cuboctahedra that share corners with eighteen ZnZr4Nb2Zn6 cuboctahedra, edges with six equivalent ZnZr3Nb3Zn6 cuboctahedra, and faces with eighteen ZnZr4Nb2Zn6 cuboctahedra. In the fourth Zn site, Zn is bonded to six Zr and six Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with eighteen ZnZr4Nb2Zn6 cuboctahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with eighteen ZnZr4Nb2Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2Nb3O9 by Materials Project

KBa2Nb3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are six shorter (2.92 Å) and six longer (2.94 Å) K–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent KO12 cuboctahedra, corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.92 Å. There are two inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–O bond lengths are 2.06 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with three equivalent KO12 cuboctahedra, and faces with five equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.05 Å) and three longer (2.07 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three equivalent Ba2+, and two Nb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Nb+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg6Nb by Materials Project

BaMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Nb2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with four equivalent MgBa2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are four shorter (3.38 Å) and eight longer (3.53 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Nb atoms to form MgBa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgBa2Mg8Nb2 cuboctahedra, edges with four equivalent BaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgBa2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.28–3.32 Å. There are one shorter (3.36 Å) and one longer (3.40 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Nb atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.06 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent BaMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent BaMg12 cuboctahedra, and faces with four equivalent MgBa2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗