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Materials Data on Nb3Ga2Cl9 by Materials Project

Nb3Ga2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to five Cl atoms to form distorted corner-sharing NbCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.63 Å) Nb–Cl bond lengths. In the second Nb site, Nb is bonded to five Cl atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.69 Å. Ga is bonded in a distorted trigonal non-coplanar geometry to three Cl atoms. There are one shorter (2.92 Å) and two longer (2.97 Å) Ga–Cl bond lengths. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Nb atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two Nb atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Nb atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Nb and two equivalent Ga atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Nb atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Nb and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nb4Ni(CS2)2 by Materials Project

Nb4Ni(CS2)2 crystallizes in the monoclinic P2/m 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 three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three equivalent NbC3S3 octahedra, corners with four equivalent NiS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are one shorter (2.20 Å) and two longer (2.26 Å) Nb–C bond lengths. There are two shorter (2.52 Å) and one longer (2.59 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with two equivalent NiS6 octahedra, corners with three equivalent NbC3S3 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are two shorter (2.22 Å) and one longer (2.27 Å) Nb–C bond lengths. There are one shorter (2.52 Å) and two longer (2.57 Å) Nb–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent SNb3Ni trigonal pyramids, edges with six CNb6 octahedra, and edges with two equivalent SNb3Ni trigonal pyramids. In the second C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share edges with six CNb6 octahedra and edges with four equivalent SNb3Ni trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded to three Nb+3.50+ and one Ni2+ atom to form distorted SNb3Ni trigonal pyramids that share corners with three equivalent CNb6 octahedra, corners with three equivalent SNb3Ni trigonal pyramids, and edges with three CNb6 octahedra. The corner-sharing octahedral tilt angles are 11°.

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Materials Data on KLu(NbCl3)6 by Materials Project

KLuNb6Cl18 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent LuCl6 octahedra, corners with six NbCl5 square pyramids, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.50–3.58 Å. Lu3+ is bonded to six Cl1- atoms to form LuCl6 octahedra that share corners with three equivalent KCl12 cuboctahedra and corners with six NbCl5 square pyramids. There are three shorter (2.59 Å) and three longer (2.65 Å) Lu–Cl bond lengths. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one LuCl6 octahedra, corners with four NbCl5 square pyramids, and an edgeedge with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.71 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one LuCl6 octahedra, corners with four NbCl5 square pyramids, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one Nb+2.33+ atom.

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Materials Data on NbBRu by Materials Project

NbRuB 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 in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.89 Å) Nb–Ru bond lengths. There are a spread of Nb–B bond distances ranging from 2.38–2.70 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are two shorter (2.73 Å) and four longer (2.78 Å) Nb–Ru bond lengths. There are four shorter (2.50 Å) and one longer (2.60 Å) Nb–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to six Nb and three B atoms. There are two shorter (2.23 Å) and one longer (2.48 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Nb and four B atoms. There are two shorter (2.24 Å) and two longer (2.45 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Nb and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Nb, two Ru, and one B atom. The B–B bond length is 1.91 Å.

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Materials Data on Nb4Pd by Materials Project

Nb4Pd crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and two equivalent Pd atoms. Both Nb–Nb bond lengths are 2.90 Å. Both Nb–Pd bond lengths are 2.78 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. There are four shorter (2.83 Å) and two longer (2.95 Å) Nb–Nb bond lengths. Pd is bonded to four equivalent Nb atoms to form distorted edge-sharing PdNb4 cuboctahedra.

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Materials Data on MnNb4(CS2)2 by Materials Project

Nb4Mn(CS2)2 crystallizes in the monoclinic P2/m 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 three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three equivalent NbC3S3 octahedra, corners with four equivalent MnS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.20 Å) and two longer (2.26 Å) Nb–C bond lengths. There are two shorter (2.54 Å) and one longer (2.59 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with two equivalent MnS6 octahedra, corners with three equivalent NbC3S3 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are two shorter (2.23 Å) and one longer (2.28 Å) Nb–C bond lengths. There are one shorter (2.55 Å) and two longer (2.59 Å) Nb–S bond lengths. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with two equivalent MnS6 octahedra, and faces with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are two shorter (2.46 Å) and four longer (2.50 Å) Mn–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent SMnNb3 trigonal pyramids, edges with six CNb6 octahedra, and edges with two equivalent SMnNb3 trigonal pyramids. In the second C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share edges with six CNb6 octahedra and edges with four equivalent SMnNb3 trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded to three Nb+3.50+ and one Mn2+ atom to form distorted SMnNb3 trigonal pyramids that share corners with three equivalent CNb6 octahedra, corners with three equivalent SMnNb3 trigonal pyramids, and edges with three CNb6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°.

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Materials Data on KY(NbCl3)6 by Materials Project

KY(NbCl3)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent YCl6 octahedra, corners with six NbCl5 square pyramids, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.53–3.62 Å. Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three equivalent KCl12 cuboctahedra and corners with six NbCl5 square pyramids. There are three shorter (2.66 Å) and three longer (2.71 Å) Y–Cl bond lengths. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one YCl6 octahedra, corners with four NbCl5 square pyramids, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one YCl6 octahedra, corners with four NbCl5 square pyramids, and an edgeedge with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.71 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one Nb+2.33+ atom.

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Materials Data on NbCo2Sn by Materials Project

Co2NbSn 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 Co and four Sn atoms to form distorted NbCo8Sn4 cuboctahedra that share corners with two equivalent NbCo8Sn4 cuboctahedra, corners with eight equivalent SnNb4Co8 cuboctahedra, edges with two equivalent NbCo8Sn4 cuboctahedra, faces with two equivalent NbCo8Sn4 cuboctahedra, and faces with six SnNb4Co8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.69 Å) Nb–Co bond lengths. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the second Nb site, Nb is bonded in a 8-coordinate geometry to eight Co and four Sn atoms. There are a spread of Nb–Co bond distances ranging from 2.58–2.81 Å. There are two shorter (2.96 Å) and two longer (3.03 Å) Nb–Sn bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to four Nb and four Sn atoms. There are two shorter (2.67 Å) and two longer (2.68 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 8-coordinate geometry to four Nb and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.62–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four Nb and eight Co atoms to form distorted SnNb4Co8 cuboctahedra that share corners with four equivalent SnNb4Co8 cuboctahedra, edges with eight SnNb4Co8 cuboctahedra, faces with four equivalent NbCo8Sn4 cuboctahedra, and faces with four equivalent SnNb4Co8 cuboctahedra. In the second Sn site, Sn is bonded to four Nb and eight Co atoms to form distorted SnNb4Co8 cuboctahedra that share corners with two equivalent SnNb4Co8 cuboctahedra, corners with eight equivalent NbCo8Sn4 cuboctahedra, edges with six SnNb4Co8 cuboctahedra, faces with two equivalent NbCo8Sn4 cuboctahedra, and faces with six SnNb4Co8 cuboctahedra.

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Materials Data on ScNb2B2Ru5 by Materials Project

ScNb2Ru5B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.79–3.01 Å. There are one shorter (2.72 Å) and two longer (2.84 Å) Sc–B bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.65 Å) and four longer (2.66 Å) Nb–Ru bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are six shorter (2.82 Å) and four longer (2.93 Å) Nb–Ru bond lengths. There are one shorter (2.73 Å) and two longer (2.88 Å) Nb–B bond lengths. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.24 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.20 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to one Sc, two equivalent Nb, and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Sc, one Nb, and six Ru atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nb3In2Cl9 by Materials Project

Nb3In2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with four equivalent NbCl5 square pyramids and corners with two equivalent InCl4 trigonal pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.62 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with four NbCl5 square pyramids and corners with three equivalent InCl4 trigonal pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.67 Å. In1+ is bonded to four Cl1- atoms to form distorted InCl4 trigonal pyramids that share corners with four NbCl5 square pyramids, corners with three equivalent InCl4 trigonal pyramids, and edges with two equivalent InCl4 trigonal pyramids. There are a spread of In–Cl bond distances ranging from 3.08–3.25 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Nb+2.33+ and three equivalent In1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Nb+2.33+ and two equivalent In1+ atoms.

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Materials Data on HfZrNb2 by Materials Project

HfZrNb2 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one HfZrNb2 sheet oriented in the (0, 0, 1) direction. Hf is bonded in a 8-coordinate geometry to two equivalent Nb atoms. Both Hf–Nb bond lengths are 2.90 Å. Zr is bonded in a 8-coordinate geometry to four equivalent Nb atoms. There are two shorter (2.94 Å) and two longer (3.48 Å) Zr–Nb bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to four equivalent Zr and ten Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.74–3.36 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Hf and four equivalent Nb atoms.

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Materials Data on Nb4Rh by Materials Project

Nb4Rh crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and two equivalent Rh atoms. Both Nb–Nb bond lengths are 2.89 Å. Both Nb–Rh bond lengths are 2.71 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. There are four shorter (2.84 Å) and two longer (2.91 Å) Nb–Nb bond lengths. Rh is bonded in a 12-coordinate geometry to four equivalent Nb atoms.

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Materials Data on KGd(NbCl3)6 by Materials Project

KGd(NbCl3)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent GdCl6 octahedra, corners with six NbCl5 square pyramids, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.51–3.63 Å. Gd3+ is bonded to six Cl1- atoms to form GdCl6 octahedra that share corners with three equivalent KCl12 cuboctahedra and corners with six NbCl5 square pyramids. There are three shorter (2.68 Å) and three longer (2.74 Å) Gd–Cl bond lengths. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one GdCl6 octahedra, corners with four NbCl5 square pyramids, and an edgeedge with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one GdCl6 octahedra, corners with four NbCl5 square pyramids, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Gd3+, and one Nb+2.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Nb+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms.

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Materials Data on Nb4Fe(CS2)2 by Materials Project

Nb4Fe(CS2)2 crystallizes in the monoclinic P2/m 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 three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three equivalent NbC3S3 octahedra, corners with four equivalent FeS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.23 Å) and two longer (2.25 Å) Nb–C bond lengths. There are two shorter (2.54 Å) and one longer (2.56 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with two equivalent FeS6 octahedra, corners with three equivalent NbC3S3 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are two shorter (2.22 Å) and one longer (2.25 Å) Nb–C bond lengths. There are one shorter (2.55 Å) and two longer (2.58 Å) Nb–S bond lengths. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are two shorter (2.40 Å) and four longer (2.41 Å) Fe–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent SNb3Fe trigonal pyramids, edges with six CNb6 octahedra, and edges with two equivalent SNb3Fe trigonal pyramids. In the second C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share edges with six CNb6 octahedra and edges with four equivalent SNb3Fe trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded to three Nb+3.50+ and one Fe2+ atom to form distorted SNb3Fe trigonal pyramids that share corners with three equivalent CNb6 octahedra, corners with three equivalent SNb3Fe trigonal pyramids, and edges with three CNb6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°.

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Materials Data on Nb3In by Materials Project

Nb3In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to six Nb and two equivalent In atoms. There are two shorter (2.87 Å) and four longer (2.92 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 3.00 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. All Nb–Nb bond lengths are 2.92 Å. In is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent In atoms. All In–In bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Nb3Au by Materials Project

Nb3Au crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and four equivalent Au atoms. Both Nb–Nb bond lengths are 2.92 Å. There are two shorter (2.91 Å) and two longer (3.21 Å) Nb–Au bond lengths. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. All Nb–Nb bond lengths are 2.83 Å. Au is bonded to eight equivalent Nb and four equivalent Au atoms to form a mixture of distorted face and corner-sharing AuNb8Au4 cuboctahedra. All Au–Au bond lengths are 2.83 Å.

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DOE OSTI2020

Materials Data on Nb5B6 by Materials Project

Nb5B6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are eight shorter (2.47 Å) and four longer (2.50 Å) Nb–B bond lengths. In the second Nb+2.40+ site, Nb+2.40+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Nb–B bond distances ranging from 2.38–2.60 Å. In the third Nb+2.40+ site, Nb+2.40+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Nb–B bond distances ranging from 2.42–2.59 Å. There are three inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to seven Nb+2.40+ and two equivalent B2- atoms. Both B–B bond lengths are 1.85 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to seven Nb+2.40+ and two equivalent B2- atoms. Both B–B bond lengths are 1.88 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to six Nb+2.40+ and three B2- atoms. The B–B bond length is 1.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Ge3 by Materials Project

Nb5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.71–2.98 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Ge atoms. Both Nb–Nb bond lengths are 2.59 Å. All Nb–Ge bond lengths are 2.73 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Nb atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å.

36 MATERIALS SCIENCE↗