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DOE OSTI2020

Materials Data on Nb7P4 by Materials Project

Nb7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.58–3.01 Å. In the second Nb site, Nb is bonded to five P atoms to form a mixture of distorted face, edge, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.50–2.59 Å. In the third Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.60–2.91 Å. In the fourth Nb site, Nb is bonded to five P atoms to form a mixture of distorted face, edge, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.46–2.62 Å. In the fifth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.48–2.73 Å. In the sixth Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.60–3.05 Å. In the seventh Nb site, Nb is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Nb–P bond lengths. In the eighth Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.53 Å) and two longer (2.69 Å) Nb–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the third P site, P is bonded to seven Nb atoms to form a mixture of distorted edge and corner-sharing PNb7 pentagonal bipyramids. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Nb9Ge8 by Materials Project

Nb9Mn2Ge8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded to seven Ge atoms to form a mixture of distorted face and corner-sharing NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.80–2.94 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 2.64–3.04 Å. In the third Nb site, Nb is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.66–2.91 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.71 Å. In the fifth 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 2.69–2.74 Å. In the sixth 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 2.62–3.06 Å. In the seventh Nb site, Nb is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.64–2.86 Å. There are two inequivalent Mn sites. In the first 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 2.56–2.83 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 2.53–2.81 Å. There are seven 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 9-coordinate geometry to eight Nb and one Mn atom. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Nb and two equivalent Mn atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Nb, two Mn, and two equivalent Ge atoms. There are one shorter (2.64 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to seven Nb and two Mn atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Nb and two equivalent Mn atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3S5 by Materials Project

Nb3S5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.38–2.59 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.47–2.54 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–S bond distances ranging from 2.45–2.54 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 12–47°. There are a spread of Nb–S bond distances ranging from 2.44–2.51 Å. In the fifth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the sixth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–45°. There are a spread of Nb–S bond distances ranging from 2.42–2.54 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.33+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Nb+3.33+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6AlGa by Materials Project

Nb6GaAl crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. Both Nb–Nb bond lengths are 3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra. Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10(SnGe)3 by Materials Project

Nb10(SnGe)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four Sn and two equivalent Ge atoms. There are a spread of Nb–Sn bond distances ranging from 2.78–3.05 Å. Both Nb–Ge bond lengths are 2.75 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Sn and three Ge atoms. There are one shorter (2.89 Å) and two longer (3.07 Å) Nb–Sn bond lengths. There are one shorter (2.72 Å) and two longer (2.76 Å) Nb–Ge bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two Sn and four Ge atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Nb–Sn bond lengths. There are two shorter (2.79 Å) and two longer (3.04 Å) Nb–Ge bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to three Sn and three Ge atoms. There are one shorter (2.87 Å) and two longer (3.05 Å) Nb–Sn bond lengths. There are one shorter (2.71 Å) and two longer (2.77 Å) Nb–Ge bond lengths. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Sn, and one Ge atom. There are one shorter (2.61 Å) and one longer (2.63 Å) Nb–Nb bond lengths. All Nb–Sn bond lengths are 2.87 Å. The Nb–Ge bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Nb atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to ten Nb atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight Nb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNb4O8 by Materials Project

CaNb4O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share an edgeedge with one CaO8 hexagonal bipyramid and edges with eight equivalent NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share an edgeedge with one CaO8 hexagonal bipyramid and edges with eight NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.57 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.59 Å. There are six inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, edges with three CaO8 hexagonal bipyramids, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–72°. There are a spread of Nb–O bond distances ranging from 2.01–2.25 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are a spread of Nb–O bond distances ranging from 1.98–2.23 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. In the sixth Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Nb+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Nb+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Nb+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Nb14Si4O47 by Materials Project

Ba6Nb14Si4O47 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.18 Å. There are five inequivalent Nb+4.71+ sites. In the first Nb+4.71+ site, Nb+4.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. There are a spread of Nb–O bond distances ranging from 1.89–2.11 Å. In the second Nb+4.71+ site, Nb+4.71+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are three shorter (1.93 Å) and three longer (2.12 Å) Nb–O bond lengths. In the third Nb+4.71+ site, Nb+4.71+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the fourth Nb+4.71+ site, Nb+4.71+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–43°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the fifth Nb+4.71+ site, Nb+4.71+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Nb–O bond distances ranging from 1.91–2.11 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.71+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+4.71+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Nb+4.71+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Nb+4.71+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Nb+4.71+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb+4.71+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb+4.71+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Nb+4.71+, and one Si4+ atom. In the ninth O2- site, O2- is bonded to one Ba2+ and three Nb+4.71+ atoms to form distorted corner-sharing OBaNb3 tetrahedra. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two Nb+4.71+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Nb+4.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb14O36 by Materials Project

NaNb14O36 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded in a square co-planar geometry to four equivalent O atoms. All Na–O bond lengths are 2.55 Å. There are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.40 Å. In the second Nb site, Nb is bonded to six O atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are four shorter (1.96 Å) and two longer (2.08 Å) Nb–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two Nb atoms. In the third O site, O is bonded in a linear geometry to two Nb atoms. In the fourth O site, O is bonded in a linear geometry to two Nb atoms. In the fifth O site, O is bonded in a linear geometry to two Nb atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to three Nb atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to three equivalent Nb atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the ninth O site, O is bonded to two equivalent Na and two equivalent Nb atoms to form ONa2Nb2 tetrahedra that share corners with four equivalent ONa2Nb2 tetrahedra, an edgeedge with one ONa2Nb2 tetrahedra, and an edgeedge with one ONb4 trigonal pyramid. In the tenth O site, O is bonded to four Nb atoms to form distorted ONb4 trigonal pyramids that share corners with two equivalent ONb4 trigonal pyramids and an edgeedge with one ONa2Nb2 tetrahedra. In the eleventh O site, O is bonded in a linear geometry to two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb8Pb6O25 by Materials Project

Nb8Pb6O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.74 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.36–2.77 Å. In the third Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.91 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ and two equivalent Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2NbNi9 by Materials Project

Ti2NbNi9 is Uranium Silicide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with eight NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.54–2.57 Å. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with eight NbNi12 cuboctahedra, edges with twenty-four NiTi2Nb2Ni8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.54–2.58 Å. In the third Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six TiNi12 cuboctahedra, corners with twelve NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. In the fourth Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six TiNi12 cuboctahedra, corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three TiNi12 cuboctahedra, faces with five NbNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. In the fifth Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six TiNi12 cuboctahedra, corners with twelve NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three NbNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.60 Å. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with ten NbNi12 cuboctahedra, edges with twenty-four NiTi2Nb2Ni8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.56–2.61 Å. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with eight NbNi12 cuboctahedra, edges with twenty-four NiTi2Nb2Ni8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.55–2.60 Å. In the third Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with six TiNi12 cuboctahedra, corners with six NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.55–2.61 Å. In the fourth Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with eight NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.56–2.60 Å. There are twenty-seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.64 Å. In the third Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.61 Å. In the fifth Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.60 Å. In the sixth Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.62 Å. In the seventh Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. In the eighth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the ninth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.64 Å. In the eleventh Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.63 Å. In the twelfth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.63 Å. In the thirteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.61 Å. In the fourteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.63 Å. In the fifteenth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.61 Å. In the sixteenth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the seventeenth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and fac

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb11S12 by Materials Project

(Nb)3(NbS3)2(NbS)6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of six niobium molecules; four NbS sheets oriented in the (0, 0, 1) direction; and two NbS3 sheets oriented in the (0, 0, 1) direction. In each NbS sheet, there are three inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Nb–S bond lengths. In the second Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.46 Å) Nb–S bond lengths. In the third Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In each NbS3 sheet, there are two inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. In the second Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6TlCl15 by Materials Project

Nb6TlCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.83 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 2.46–2.71 Å. In the third 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 2.47–2.71 Å. In the fourth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.69 Å) Nb–Cl bond lengths. In the fifth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.46 Å) and one longer (2.71 Å) Nb–Cl bond lengths. Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.31–3.50 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two Nb+2.33+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12ZnSe16 by Materials Project

Nb12ZnSe16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.81 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.62–2.81 Å. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.81 Å. In the fifth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. In the sixth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.83 Å. Zn2+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Zn–Se bond distances ranging from 3.30–3.32 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the seventh Se2- site, Se2- is bonded to six Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to six Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Sn5 by Materials Project

Nb6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to four equivalent Nb and seven Sn atoms. All Nb–Nb bond lengths are 3.18 Å. There are a spread of Nb–Sn bond distances ranging from 2.96–3.02 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to six Nb and six Sn atoms. There are a spread of Nb–Nb bond distances ranging from 2.74–3.20 Å. There are four shorter (2.92 Å) and two longer (3.17 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 12-coordinate geometry to six Nb and six Sn atoms. There are two shorter (2.85 Å) and two longer (3.17 Å) Nb–Nb bond lengths. There are a spread of Nb–Sn bond distances ranging from 2.83–3.06 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and six Sn atoms. There are a spread of Nb–Sn bond distances ranging from 2.90–2.97 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Nb atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Nb atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to six Nb and two equivalent Sn atoms. There are one shorter (2.78 Å) and one longer (2.91 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(Nb2Cl5)3 by Materials Project

Rb(Nb2Cl5)3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.50 Å. There are five inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.83 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 2.46–2.72 Å. In the third 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 2.47–2.71 Å. In the fourth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.50 Å) and one longer (2.69 Å) Nb–Cl bond lengths. In the fifth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.47 Å) and one longer (2.72 Å) Nb–Cl bond lengths. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and 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 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(Nb2Cl5)3 by Materials Project

Cs(Nb2Cl5)3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.39–3.56 Å. There are five inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.84 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 2.46–2.74 Å. In the third 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 2.47–2.73 Å. In the fourth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.74 Å) Nb–Cl bond lengths. In the fifth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.47 Å) and one longer (2.76 Å) Nb–Cl bond lengths. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Cs1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and 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 2-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Nb7Ge8 by Materials Project

Nb7Mn4Ge8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to seven Ge atoms to form a mixture of distorted face and corner-sharing NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.76–2.97 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 2.63–3.02 Å. In the third 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 2.68–2.98 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.67–2.74 Å. In the fifth 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 2.62–2.91 Å. In the sixth Nb site, Nb is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.60–2.84 Å. There are three inequivalent Mn sites. In the first 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 2.56–2.63 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 2.47–2.79 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 2.48–2.82 Å. There are seven 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 9-coordinate geometry to six Nb and three Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Nb and four Mn atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Nb, two Mn, and two equivalent Ge atoms. There are one shorter (2.57 Å) and one longer (2.67 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 four Nb and four Mn atoms. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to four Nb and four Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12TlTe16 by Materials Project

Nb12TlTe16 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Nb+2.58+ sites. In the first Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.03 Å. In the second Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.02 Å. In the third Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Nb–Te bond distances ranging from 2.80–3.05 Å. In the fourth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.79–3.00 Å. In the fifth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. Tl1+ is bonded in a 3-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.41–3.84 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the fourth Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the fifth Te2- site, Te2- is bonded to six equivalent Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the sixth Te2- site, Te2- is bonded to six equivalent Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and two equivalent Tl1+ atoms. In the tenth Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗