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Materials Data on Nb9TlSe12 by Materials Project

Nb9TlSe12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Nb+2.56+ sites. In the first Nb+2.56+ site, Nb+2.56+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.60–2.83 Å. In the second Nb+2.56+ site, Nb+2.56+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.84 Å. In the third Nb+2.56+ site, Nb+2.56+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.84 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Tl–Se bond lengths are 3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Tl–Se bond lengths are 3.33 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.56+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.56+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.56+ atoms. In the fourth Se2- site, Se2- is bonded to six Nb+2.56+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids.

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Materials Data on Ho6Nb4Al43 by Materials Project

Ho6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Nb, and fifteen Al atoms. The Ho–Ho bond length is 3.47 Å. The Ho–Nb bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbHo2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Ho and ten Al atoms to form distorted NbHo2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.06 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Nb, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlHo3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbHo2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Ho and nine Al atoms to form AlHo3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlHo3Al9 cuboctahedra, and faces with three equivalent NbHo2Al10 cuboctahedra.

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Materials Data on Y6Nb4Al43 by Materials Project

Y6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one Nb, and fifteen Al atoms. The Y–Y bond length is 3.48 Å. The Y–Nb bond length is 3.50 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbY2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Y and ten Al atoms to form distorted NbY2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Y, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Nb, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlY3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbY2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Y and nine Al atoms to form AlY3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlY3Al9 cuboctahedra, and faces with three equivalent NbY2Al10 cuboctahedra.

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Materials Data on Er6Nb4Al43 by Materials Project

Er6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Nb, and fifteen Al atoms. The Er–Er bond length is 3.47 Å. The Er–Nb bond length is 3.48 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbEr2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Er and ten Al atoms to form distorted NbEr2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlEr3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbEr2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlEr3Al9 cuboctahedra, and faces with three equivalent NbEr2Al10 cuboctahedra.

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Materials Data on U6Nb4Al43 by Materials Project

U6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one Nb, and fifteen Al atoms. The U–U bond length is 3.21 Å. The U–Nb bond length is 3.58 Å. There are a spread of U–Al bond distances ranging from 3.07–3.52 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent U and ten Al atoms. There are a spread of Nb–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one U, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, one Nb, and seven Al atoms. There are two shorter (2.81 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlU3Al9 cuboctahedra, edges with two equivalent NbAl12 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra and faces with two equivalent AlU3Al9 cuboctahedra.

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Materials Data on Nb2O2F3 by Materials Project

Nb2O2F3 crystallizes in the triclinic P-1 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 O2- and three F1- atoms to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. There are a spread of Nb–F bond distances ranging from 2.10–2.15 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. There are a spread of Nb–F bond distances ranging from 2.11–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+3.50+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb+3.50+ atoms.

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Materials Data on Sm6Nb4Al43 by Materials Project

Sm6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one Nb, and fifteen Al atoms. The Sm–Sm bond length is 3.49 Å. The Sm–Nb bond length is 3.55 Å. There are a spread of Sm–Al bond distances ranging from 3.09–3.52 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbSm2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Sm and ten Al atoms to form distorted NbSm2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–3.14 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one Nb, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.90 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlSm3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbSm2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Sm and nine Al atoms to form AlSm3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlSm3Al9 cuboctahedra, and faces with three equivalent NbSm2Al10 cuboctahedra.

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Materials Data on Nb5GaSn2 by Materials Project

Nb5Sn2Ga 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 two equivalent Nb and four equivalent Sn atoms. Both Nb–Nb bond lengths are 2.60 Å. All Nb–Sn bond lengths are 2.87 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Ga and four equivalent Sn atoms. Both Nb–Ga bond lengths are 2.78 Å. There are two shorter (2.84 Å) and two longer (3.06 Å) Nb–Sn bond lengths. Ga is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.60 Å. Sn is bonded in a 10-coordinate geometry to ten Nb atoms.

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Materials Data on Nb5Pt3O by Materials Project

Nb5Pt3O crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to five equivalent Pt and two equivalent O atoms. There are a spread of Nb–Pt bond distances ranging from 2.84–2.89 Å. Both Nb–O bond lengths are 2.30 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Nb and six equivalent Pt atoms. Both Nb–Nb bond lengths are 2.54 Å. All Nb–Pt bond lengths are 2.76 Å. Pt is bonded in a 9-coordinate geometry to nine Nb atoms. O is bonded to six equivalent Nb atoms to form face-sharing ONb6 octahedra.

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Materials Data on Nb5Ge4 by Materials Project

Nb5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.73–2.97 Å. In the second 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 2.57–2.78 Å. In the third Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Nb–Ge bond distances ranging from 2.58–2.79 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb and one Ge atom.

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Materials Data on Rb2(NbCl3)3 by Materials Project

Rb2(NbCl3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.70 Å. 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 corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.60 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Rb1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing ClRb3Nb tetrahedra. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Rb1+ and one Nb+2.33+ atom. 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 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms.

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Materials Data on K2(NbCl3)3 by Materials Project

K2(NbCl3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.68 Å. 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 corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.65 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.60 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent K1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing ClK3Nb tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms.

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Materials Data on Nb3GeTe6 by Materials Project

Nb3GeTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nb3GeTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted face and edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted face and edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.97 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.82–2.90 Å. Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) Ge–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Ge4+ atom.

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Materials Data on Mn9(NbGe4)2 by Materials Project

Mn9(NbGe4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to seven Ge atoms to form distorted NbGe7 pentagonal bipyramids that share a cornercorner with one MnGe7 pentagonal bipyramid, corners with three NbGe7 pentagonal bipyramids, an edgeedge with one MnGe7 pentagonal bipyramid, edges with two equivalent NbGe7 pentagonal bipyramids, and faces with two equivalent NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.62–2.79 Å. In the second Nb site, Nb is bonded to seven Ge atoms to form distorted NbGe7 pentagonal bipyramids that share corners with three NbGe7 pentagonal bipyramids, corners with four equivalent MnGe7 pentagonal bipyramids, and faces with two equivalent NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.69–2.82 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.48–2.51 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.41–2.69 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.57–2.61 Å. In the fourth Mn site, Mn is bonded to seven Ge atoms to form distorted MnGe7 pentagonal bipyramids that share corners with two equivalent MnGe7 pentagonal bipyramids, corners with five NbGe7 pentagonal bipyramids, and an edgeedge with one NbGe7 pentagonal bipyramid. There are a spread of Mn–Ge bond distances ranging from 2.51–2.76 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.45–2.71 Å. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.48–2.85 Å. In the seventh Mn site, Mn is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.48–2.91 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to one Nb and nine Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Nb and six Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Mn atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two Nb, five Mn, and two equivalent Ge atoms. There are one shorter (2.50 Å) and one longer (2.58 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Nb and five Mn atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to one Nb and seven Mn atoms. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to one Nb and seven Mn atoms.

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DOE OSTI2020

Materials Data on Nb7(BC)4 by Materials Project

Nb(Nb3C2)2(B)4 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two niobium molecules; two B ribbons oriented in the (1, 0, 0) direction; and two Nb3C2 sheets oriented in the (0, 0, 1) direction. In each B ribbon, there are two inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to three B atoms. There is two shorter (1.83 Å) and one longer (1.85 Å) B–B bond length. In the second B site, B is bonded in a 2-coordinate geometry to two equivalent B atoms. In each Nb3C2 sheet, there are three inequivalent Nb+2.29+ sites. In the first Nb+2.29+ site, Nb+2.29+ is bonded in a single-bond geometry to one C4- atom. The Nb–C bond length is 2.14 Å. In the second Nb+2.29+ site, Nb+2.29+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with four equivalent NbC6 octahedra, a cornercorner with one NbC5 square pyramid, edges with eight equivalent NbC6 octahedra, and edges with four equivalent NbC5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–C bond distances ranging from 2.19–2.29 Å. In the third Nb+2.29+ site, Nb+2.29+ is bonded to five C4- atoms to form NbC5 square pyramids that share a cornercorner with one NbC6 octahedra, corners with four equivalent NbC5 square pyramids, edges with four equivalent NbC6 octahedra, and edges with four equivalent NbC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.20 Å) and four longer (2.26 Å) Nb–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.29+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to six Nb+2.29+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(NbBr3)3 by Materials Project

K2(NbBr3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.25–3.93 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.62–2.84 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded to three equivalent K1+ and one Nb+2.33+ atom to form a mixture of edge and corner-sharing BrK3Nb tetrahedra. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3SiTe6 by Materials Project

Nb3SiTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nb3SiTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.89 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.76–2.96 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are four shorter (2.84 Å) and two longer (2.96 Å) Nb–Te bond lengths. Si4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.72 Å) and two longer (2.76 Å) Si–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Tl2Br9 by Materials Project

Nb3Tl2Br9 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 Br1- atoms to form corner-sharing NbBr5 square pyramids. There are four shorter (2.62 Å) and one longer (2.85 Å) Nb–Br bond lengths. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. Tl1+ is bonded in a 4-coordinate geometry to ten Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–4.18 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Nb+2.33+ and two equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and four equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and two equivalent Tl1+ atoms. In the sixth Br1- site, Br1- is bonded to one Nb+2.33+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing BrNbTl3 tetrahedra.

36 MATERIALS SCIENCE↗