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DOE OSTI2020

Materials Data on TiNb3Cl7O2 by Materials Project

TiNb3O2Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted TiCl4O2 octahedra that share corners with two equivalent NbCl4O square pyramids, edges with two equivalent TiCl4O2 octahedra, and edges with two equivalent NbCl3O2 square pyramids. Both Ti–O bond lengths are 1.86 Å. There are two shorter (2.44 Å) and two longer (2.59 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded to two equivalent O2- and four Cl1- atoms to form TiCl4O2 octahedra that share corners with two equivalent NbCl4O square pyramids, edges with two equivalent TiCl4O2 octahedra, and edges with two equivalent NbCl3O2 square pyramids. Both Ti–O bond lengths are 2.01 Å. There are two shorter (2.44 Å) and two longer (2.47 Å) Ti–Cl bond lengths. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share a cornercorner with one TiCl4O2 octahedra and corners with five NbCl4O square pyramids. The corner-sharing octahedral tilt angles are 26°. The Nb–O bond length is 2.04 Å. There are a spread of Nb–Cl bond distances ranging from 2.44–2.63 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share a cornercorner with one TiCl4O2 octahedra and corners with five NbCl4O square pyramids. The corner-sharing octahedral tilt angles are 20°. The Nb–O bond length is 2.06 Å. There are a spread of Nb–Cl bond distances ranging from 2.45–2.65 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to two O2- and three Cl1- atoms to form distorted NbCl3O2 square pyramids that share corners with four NbCl4O square pyramids and edges with two TiCl4O2 octahedra. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.48–2.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Nb+2.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb+2.33+ atoms. There are eight 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 in a distorted bent 120 degrees geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two 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 two Ti4+ and one Nb+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCo3 by Materials Project

NbCo3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to three equivalent Nb and thirteen Co atoms. All Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Co bond distances ranging from 2.67–2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and fifteen Co atoms. The Nb–Nb bond length is 2.94 Å. There are a spread of Nb–Co bond distances ranging from 2.68–2.84 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are a spread of Nb–Co bond distances ranging from 2.75–2.83 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to five Nb and seven Co atoms to form a mixture of edge, face, and corner-sharing CoNb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.70 Å. In the second Co site, Co is bonded to four Nb and eight Co atoms to form a mixture of distorted edge, face, and corner-sharing CoNb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.80 Å. In the third Co site, Co is bonded in a 4-coordinate geometry to four Nb and twelve Co atoms. All Co–Co bond lengths are 2.75 Å. In the fourth Co site, Co is bonded to three equivalent Nb and nine Co atoms to form CoNb3Co9 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb3Co9 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. In the fifth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb3TeO12 by Materials Project

Li4Nb3TeO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.39 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Te–O bond distances ranging from 1.99–2.13 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Co8Si by Materials Project

Nb3Co8Si crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.97 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.75–2.80 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Nb, twelve Co, and one Si atom. There are a spread of Nb–Co bond distances ranging from 2.69–2.90 Å. The Nb–Si bond length is 2.91 Å. In the third Nb site, Nb is bonded in a 9-coordinate geometry to one Nb, twelve Co, and three equivalent Si atoms. There are a spread of Nb–Co bond distances ranging from 2.70–2.81 Å. All Nb–Si bond lengths are 2.82 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Nb, six Co, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing CoNb4Co6Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.38 Å. Both Co–Si bond lengths are 2.88 Å. In the second Co site, Co is bonded to five Nb, six Co, and one Si atom to form a mixture of face, edge, and corner-sharing CoNb5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.37 Å. The Co–Si bond length is 2.59 Å. In the third Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Si atoms to form CoNb3Co6Si3 cuboctahedra that share corners with eighteen CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb3Co6Si3 cuboctahedra, and faces with eighteen CoNb4Co6Si2 cuboctahedra. All Co–Si bond lengths are 2.74 Å. In the fourth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with eighteen CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with eighteen CoNb4Co6Si2 cuboctahedra. Si is bonded in a 10-coordinate geometry to four Nb and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3B2Ru5 by Materials Project

Nb3Ru5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the third Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.65 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.19 Å. In the second 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 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. There are four shorter (2.19 Å) and two longer (2.22 Å) B–Ru bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6AlSn by Materials Project

Nb6AlSn crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sn atoms. There are a spread of Nb–Nb bond distances ranging from 2.54–3.23 Å. Both Nb–Al bond lengths are 2.93 Å. Both Nb–Sn bond lengths are 2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sn atoms. Both Nb–Nb bond lengths are 3.23 Å. Both Nb–Al bond lengths are 2.93 Å. Both Nb–Sn bond lengths are 2.97 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sn atoms. Both Nb–Al bond lengths are 2.93 Å. Both Nb–Sn bond lengths are 2.97 Å. Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent SnNb12 cuboctahedra. Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb3F9 by Materials Project

KNb3F9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.21–3.26 Å. There are four inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are two shorter (2.12 Å) and four longer (2.16 Å) Nb–F bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There are two shorter (2.10 Å) and four longer (2.15 Å) Nb–F bond lengths. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There are two shorter (2.10 Å) and four longer (2.15 Å) Nb–F bond lengths. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Nb–F bond distances ranging from 2.12–2.16 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.67+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4O9 by Materials Project

Nb4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form distorted NbO5 square pyramids that share corners with four equivalent NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Nb–O bond distances ranging from 1.86–2.26 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and an edgeedge with one NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.86–2.14 Å. In the third Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three equivalent NbO6 octahedra and corners with four NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 Å. In the fourth Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.84–2.25 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6AlSb by Materials Project

Nb6AlSb crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.63–3.22 Å. Both Nb–Al bond lengths are 2.94 Å. Both Nb–Sb bond lengths are 2.94 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sb atoms. Both Nb–Nb bond lengths are 3.22 Å. Both Nb–Al bond lengths are 2.94 Å. Both Nb–Sb bond lengths are 2.94 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sb atoms. Both Nb–Al bond lengths are 2.94 Å. Both Nb–Sb bond lengths are 2.94 Å. Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent SbNb12 cuboctahedra. Sb is bonded to twelve Nb atoms to form SbNb12 cuboctahedra that share edges with six equivalent SbNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3AlCr8 by Materials Project

Nb3Cr8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms. There are three shorter (3.00 Å) and one longer (3.01 Å) Nb–Nb bond lengths. There are three shorter (2.86 Å) and nine longer (2.87 Å) Nb–Cr bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Cr, and one Al atom. There are a spread of Nb–Cr bond distances ranging from 2.85–2.91 Å. The Nb–Al bond length is 2.95 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Cr, and three equivalent Al atoms. There are a spread of Nb–Cr bond distances ranging from 2.82–2.87 Å. All Nb–Al bond lengths are 2.98 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to four Nb, six Cr, and two equivalent Al atoms to form a mixture of edge, face, and corner-sharing CrNb4Al2Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.43–2.45 Å. Both Cr–Al bond lengths are 2.85 Å. In the second Cr site, Cr is bonded to five Nb, six Cr, and one Al atom to form a mixture of edge, face, and corner-sharing CrNb5AlCr6 cuboctahedra. There are three shorter (2.43 Å) and three longer (2.45 Å) Cr–Cr bond lengths. The Cr–Al bond length is 2.84 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 CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb3Al3Cr6 cuboctahedra, and faces with eighteen CrNb4Al2Cr6 cuboctahedra. All Cr–Al bond lengths are 2.86 Å. In the fourth Cr site, Cr is bonded to six Nb and six Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with eighteen CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with eighteen CrNb4Al2Cr6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb3(PO5)3 by Materials Project

CsNb3P3O15 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.24 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–O bond distances ranging from 1.80–2.03 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three PO4 tetrahedra, and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Nb–O bond distances ranging from 1.75–2.21 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Nb+4.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3AlCo8 by Materials Project

Nb3Co8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.75–2.82 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Co, and one Al atom. There are a spread of Nb–Co bond distances ranging from 2.74–2.85 Å. The Nb–Al bond length is 2.85 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Co, and three equivalent Al atoms. There are a spread of Nb–Co bond distances ranging from 2.74–2.81 Å. All Nb–Al bond lengths are 2.88 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Nb, six Co, and two equivalent Al atoms to form a mixture of corner, edge, and face-sharing CoNb4Al2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.39 Å. Both Co–Al bond lengths are 2.79 Å. In the second Co site, Co is bonded to five Nb, six Co, and one Al atom to form a mixture of corner, edge, and face-sharing CoNb5AlCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.40 Å. The Co–Al bond length is 2.76 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 CoNb4Al2Co6 cuboctahedra, edges with six equivalent CoNb3Al3Co6 cuboctahedra, and faces with eighteen CoNb4Al2Co6 cuboctahedra. All Co–Al bond lengths are 2.77 Å. In the fourth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with eighteen CoNb4Al2Co6 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with eighteen CoNb4Al2Co6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6AlSi by Materials Project

Nb6AlSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Si atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.17 Å. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Si bond lengths are 2.88 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Si atoms. Both Nb–Nb bond lengths are 3.17 Å. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Si bond lengths are 2.88 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Si atoms. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Si bond lengths are 2.88 Å. Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent SiNb12 cuboctahedra. Si is bonded to twelve Nb atoms to form SiNb12 cuboctahedra that share edges with six equivalent SiNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Al by Materials Project

Nb2Al is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 9-coordinate geometry to nine Nb and six Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.77–3.31 Å. There are two shorter (2.98 Å) and four longer (3.07 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.65–3.21 Å. There are a spread of Nb–Al bond distances ranging from 2.80–2.84 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to nine Nb and five Al atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are a spread of Nb–Al bond distances ranging from 2.88–2.92 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Nb and four equivalent Al atoms to form AlNb8Al4 cuboctahedra that share corners with sixteen equivalent AlNb10Al2 cuboctahedra, edges with two equivalent AlNb8Al4 cuboctahedra, and faces with four equivalent AlNb10Al2 cuboctahedra. All Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to ten Nb and two Al atoms to form AlNb10Al2 cuboctahedra that share corners with eleven AlNb8Al4 cuboctahedra, edges with three equivalent AlNb10Al2 cuboctahedra, and faces with seven AlNb8Al4 cuboctahedra. The Al–Al bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb21S8 by Materials Project

Nb21S8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.50 Å) and two longer (2.59 Å) Nb–S bond lengths. In the second Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.50 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.45–2.84 Å. In the fourth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent S atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Nb–S bond lengths. In the fifth Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.66 Å. In the sixth Nb site, Nb is bonded in a square co-planar geometry to four equivalent S atoms. All Nb–S bond lengths are 2.57 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the second S site, S is bonded in a 7-coordinate geometry to seven Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb9Co4Ge by Materials Project

Nb9Co4Ge is beta Uranium-derived structured and crystallizes in the tetragonal I4/mcm 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 nine Nb and five Co atoms. There are a spread of Nb–Nb bond distances ranging from 2.54–3.13 Å. There are a spread of Nb–Co bond distances ranging from 2.76–2.84 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four equivalent Nb, three Co, and two equivalent Ge atoms. All Nb–Co bond lengths are 2.73 Å. Both Nb–Ge bond lengths are 2.78 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four equivalent Co atoms. Both Nb–Nb bond lengths are 2.53 Å. All Nb–Co bond lengths are 2.78 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to ten Nb and two equivalent Co atoms to form a mixture of face, edge, and corner-sharing CoNb10Co2 cuboctahedra. Both Co–Co bond lengths are 2.53 Å. In the second Co site, Co is bonded to eight Nb and four Co atoms to form a mixture of face and corner-sharing CoNb8Co4 cuboctahedra. Both Co–Co bond lengths are 2.53 Å. Ge is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb3SBr7 by Materials Project

CsNb3SBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with four equivalent CsBr12 cuboctahedra, corners with seven NbS2Br4 octahedra, an edgeedge with one NbSBr5 octahedra, faces with two equivalent CsBr12 cuboctahedra, and faces with four NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Cs–Br bond distances ranging from 3.62–4.18 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to two equivalent S2- and four Br1- atoms to form NbS2Br4 octahedra that share corners with five equivalent CsBr12 cuboctahedra, corners with three NbSBr5 octahedra, edges with three NbSBr5 octahedra, and a faceface with one NbS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are one shorter (2.47 Å) and one longer (2.68 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.61–2.80 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to two equivalent S2- and four Br1- atoms to form NbS2Br4 octahedra that share corners with two equivalent CsBr12 cuboctahedra, corners with three NbSBr5 octahedra, edges with three NbSBr5 octahedra, a faceface with one CsBr12 cuboctahedra, and a faceface with one NbS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are one shorter (2.48 Å) and one longer (2.67 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.61–2.80 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form NbSBr5 octahedra that share corners with four NbSBr5 octahedra, an edgeedge with one CsBr12 cuboctahedra, edges with two NbS2Br4 octahedra, and faces with three equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–59°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. S2- is bonded in a 5-coordinate geometry to five Nb+2.67+ atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Nb+2.67+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Tl3SBr17 by Materials Project

Nb6Tl3SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded in a 3-coordinate geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.51–3.26 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.61–2.85 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. The Nb–S bond length is 2.30 Å. There are a spread of Nb–Br bond distances ranging from 2.55–2.86 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.19–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.53–3.98 Å. S2- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and two Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two Nb+2.67+ and one Tl1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nb+2.67+ and one Tl1+ atom. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to two Nb+2.67+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Nb+2.67+ and two equivalent Tl1+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Nb+2.67+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗