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DOE OSTI2020

Materials Data on Li2Nb2(PO4)3 by Materials Project

Li2Nb2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.05–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Nb+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb3NO7 by Materials Project

BaNb3NO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with four NbO6 octahedra and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ba–O bond distances ranging from 2.73–2.83 Å. In the second Ba2+ site, Ba2+ is bonded to two equivalent N3- and four O2- atoms to form distorted BaN2O4 pentagonal pyramids that share corners with four NbO6 octahedra and faces with two equivalent BaN2O4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 66–68°. There are one shorter (2.68 Å) and one longer (2.69 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.78–2.92 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There is one shorter (1.80 Å) and one longer (2.05 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.06–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.46 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, corners with four BaO6 pentagonal pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Nb–O bond distances ranging from 1.83–2.40 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.79 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.56 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, corners with four BaO6 pentagonal pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Nb5+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to four Nb5+ atoms to form distorted corner-sharing ONb4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La3Nb2O12 by Materials Project

Li5La3Nb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty 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 1.92–2.60 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 1.91–2.58 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 1.92–2.53 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 1.93–2.60 Å. In the fifth 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 1.93–2.58 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.93–2.47 Å. In the seventh 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 1.92–2.59 Å. In the eighth 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 1.92–2.54 Å. In the ninth 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 1.92–2.61 Å. In the tenth 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 1.96–2.59 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 1.93–2.49 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the thirteenth 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 1.91–2.74 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the sixteenth 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 1.90–2.76 Å. In the seventeenth 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 1.96–2.57 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 1.95–2.59 Å. In the nineteenth 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 1.92–2.75 Å. In the twentieth 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 1.90–2.73 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.64 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the third La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.66 Å. In the fourth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.63 Å. In the fifth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.58 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.67 Å. In the seventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the eighth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.63 Å. In the ninth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.71 Å. In the tenth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.67 Å. In the eleventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.64 Å. In the twelfth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.69 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share edges with three LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Nb–O bond distances ranging from 2.01–2.09 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Nb–O bond distances ranging from 1.97–2.11 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form distorted corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedral tilt angles are 20°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 20–57°. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form distorted OLi3La2Nb octahedra that share a cornercorner with one OLi3La2Nb octahedra, a cornercorner with one OLiLa2Nb tetrahedra, and a faceface with one OLi3La2Nb octahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-seven

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3GeS6 by Materials Project

Nb3GeS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent GeS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.49 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent GeS6 octahedra. All Nb–S bond lengths are 2.50 Å. Ge4+ is bonded to six equivalent S2- atoms to form distorted GeS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ge–S bond lengths are 2.68 Å. S2- is bonded to three Nb+2.67+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing SNb3Ge trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3SnS6 by Materials Project

Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.87 Å. S2- is bonded to three Nb+3.33+ and one Sn2+ atom to form a mixture of distorted edge, face, and corner-sharing SNb3Sn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4NbGa3 by Materials Project

Zr4NbGa3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to two equivalent Nb and six Ga atoms. Both Zr–Nb bond lengths are 3.43 Å. There are a spread of Zr–Ga bond distances ranging from 2.87–3.09 Å. Nb is bonded in a 6-coordinate geometry to eight equivalent Zr, two equivalent Nb, and four equivalent Ga atoms. Both Nb–Nb bond lengths are 2.67 Å. All Nb–Ga bond lengths are 2.77 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Nb atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNbV by Materials Project

NbTaV is beta Np-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ta is bonded in a 8-coordinate geometry to two equivalent Nb and two equivalent V atoms. Both Ta–Nb bond lengths are 2.91 Å. Both Ta–V bond lengths are 2.66 Å. Nb is bonded in a 8-coordinate geometry to two equivalent Ta, four equivalent Nb, and two equivalent V atoms. All Nb–Nb bond lengths are 2.84 Å. Both Nb–V bond lengths are 2.66 Å. V is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFe7(PO4)12 by Materials Project

NbFe7(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.02 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.02 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.02 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There is three shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–30°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–31°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–30°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–31°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one Nb and one P atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the forty-fourth O site, O is bonded in a distorted linear geometry to one Fe and one P atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3NiSe6 by Materials Project

Nb3NiSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent NiSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.61 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent NiSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one NiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.61 Å) and three longer (2.64 Å) Nb–Se bond lengths. Ni2+ is bonded to six equivalent Se2- atoms to form NiSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Ni–Se bond lengths are 2.50 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbPd4 by Materials Project

NbPd4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Pd atoms to form distorted NbNb6Pd6 cuboctahedra that share corners with six equivalent NbNb6Pd6 cuboctahedra, corners with six PdPd12 cuboctahedra, edges with six equivalent NbNb6Pd6 cuboctahedra, edges with eighteen PdNb3Pd9 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with twelve equivalent PdNb3Pd9 cuboctahedra. All Nb–Nb bond lengths are 2.84 Å. All Nb–Pd bond lengths are 2.80 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Nb and nine Pd atoms to form distorted PdNb3Pd9 cuboctahedra that share corners with twelve PdNb3Pd9 cuboctahedra, edges with six equivalent NbNb6Pd6 cuboctahedra, edges with eighteen PdNb3Pd9 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with twelve PdNb3Pd9 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with nine PdNb3Pd9 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with twenty-one PdNb3Pd9 cuboctahedra, and faces with eighteen PdNb3Pd9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.84 Å) Pd–Pd bond lengths. In the third Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with nine PdNb3Pd9 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with twenty-one PdNb3Pd9 cuboctahedra, and faces with eighteen PdNb3Pd9 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the fourth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with nine PdPd12 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with twenty-one PdPd12 cuboctahedra, and faces with eighteen PdPd12 cuboctahedra. There are three shorter (2.82 Å) and nine longer (2.84 Å) Pd–Pd bond lengths. In the fifth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with nine PdPd12 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with twenty-one PdPd12 cuboctahedra, and faces with eighteen PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the sixth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with fourteen PdPd12 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with nineteen PdNb3Pd9 cuboctahedra, and faces with twenty-one PdNb3Pd9 cuboctahedra. There are three shorter (2.82 Å) and nine longer (2.84 Å) Pd–Pd bond lengths. In the seventh Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with three equivalent NbNb6Pd6 cuboctahedra, corners with nineteen PdNb3Pd9 cuboctahedra, edges with three equivalent NbNb6Pd6 cuboctahedra, edges with twenty-one PdNb3Pd9 cuboctahedra, and faces with thirty-four PdPd12 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–5.67 Å. In the eighth Pd site, Pd is bonded to three equivalent Nb and nine Pd atoms to form distorted PdNb3Pd9 cuboctahedra that share corners with seventeen PdNb3Pd9 cuboctahedra, edges with six equivalent NbNb6Pd6 cuboctahedra, edges with sixteen PdNb3Pd9 cuboctahedra, faces with six equivalent NbNb6Pd6 cuboctahedra, and faces with fifteen PdPd16 cuboctahedra. All Pd–Nb bond lengths are 2.80 Å. All Pd–Pd bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6GaSn by Materials Project

Nb6GaSn crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ga, and two equivalent Sn atoms. Both Nb–Nb bond lengths are 2.63 Å. Both Nb–Ga bond lengths are 2.94 Å. Both Nb–Sn bond lengths are 2.94 Å. Ga is bonded to twelve equivalent Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent SnNb12 cuboctahedra. Sn is bonded to twelve equivalent Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2O5 by Materials Project

Nb2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.39 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–35°. There are a spread of Nb–O bond distances ranging from 1.82–2.41 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.77–2.56 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Nb–O bond distances ranging from 1.90–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–34°. There are a spread of Nb–O bond distances ranging from 1.83–2.36 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.40 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAlV2 by Materials Project

NbV2Al crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to four equivalent Nb, two equivalent V, and two equivalent Al atoms. All Nb–Nb bond lengths are 2.73 Å. Both Nb–V bond lengths are 2.81 Å. Both Nb–Al bond lengths are 2.84 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to two equivalent Nb and six V atoms. There are two shorter (2.49 Å) and four longer (2.73 Å) V–V bond lengths. In the second V site, V is bonded in a 8-coordinate geometry to six V and two equivalent Al atoms. All V–V bond lengths are 2.73 Å. Both V–Al bond lengths are 2.65 Å. Al is bonded in a distorted body-centered cubic geometry to two equivalent Nb, two equivalent V, and four equivalent Al atoms. All Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2FeCo3 by Materials Project

Co3FeNb2 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, three equivalent Fe, and nine equivalent Co atoms. There are one shorter (2.86 Å) and three longer (2.94 Å) Nb–Nb bond lengths. All Nb–Fe bond lengths are 2.82 Å. There are three shorter (2.77 Å) and six longer (2.79 Å) Nb–Co bond lengths. Fe is bonded to six equivalent Nb and six equivalent Co atoms to form FeNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb6Fe2Co4 cuboctahedra, edges with six equivalent FeNb6Co6 cuboctahedra, faces with two equivalent FeNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb6Fe2Co4 cuboctahedra. All Fe–Co bond lengths are 2.38 Å. Co is bonded to six equivalent Nb, two equivalent Fe, and four equivalent Co atoms to form CoNb6Fe2Co4 cuboctahedra that share corners with four equivalent FeNb6Co6 cuboctahedra, corners with fourteen equivalent CoNb6Fe2Co4 cuboctahedra, edges with six equivalent CoNb6Fe2Co4 cuboctahedra, faces with six equivalent FeNb6Co6 cuboctahedra, and faces with twelve equivalent CoNb6Fe2Co4 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.44 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2GaCo3 by Materials Project

Nb2Co3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Co, and three equivalent Ga atoms. There are one shorter (2.93 Å) and three longer (2.98 Å) Nb–Nb bond lengths. There are three shorter (2.73 Å) and six longer (2.86 Å) Nb–Co bond lengths. All Nb–Ga bond lengths are 2.87 Å. Co is bonded to six equivalent Nb, four equivalent Co, and two equivalent Ga atoms to form CoNb6Ga2Co4 cuboctahedra that share corners with four equivalent GaNb6Co6 cuboctahedra, corners with fourteen equivalent CoNb6Ga2Co4 cuboctahedra, edges with six equivalent CoNb6Ga2Co4 cuboctahedra, faces with six equivalent GaNb6Co6 cuboctahedra, and faces with twelve equivalent CoNb6Ga2Co4 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.55 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.42 Å. Ga is bonded to six equivalent Nb and six equivalent Co atoms to form GaNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb6Ga2Co4 cuboctahedra, edges with six equivalent GaNb6Co6 cuboctahedra, faces with two equivalent GaNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb6Ga2Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSnSb by Materials Project

NbSnSb is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Nb is bonded in a 10-coordinate geometry to two equivalent Nb, four equivalent Sn, and four equivalent Sb atoms. Both Nb–Nb bond lengths are 2.87 Å. All Nb–Sn bond lengths are 3.00 Å. All Nb–Sb bond lengths are 2.94 Å. Sn is bonded in a 5-coordinate geometry to four equivalent Nb and one Sn atom. The Sn–Sn bond length is 2.92 Å. Sb is bonded in a 4-coordinate geometry to four equivalent Nb and one Sb atom. The Sb–Sb bond length is 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb2(SiO3)8 by Materials Project

CsNb2(SiO3)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.29–3.67 Å. Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–34°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Si atom. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Nb, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Nb, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cs and two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Cs and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3NiS6 by Materials Project

NiNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–S bond lengths are 2.48 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent NiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.47 Å) and three longer (2.51 Å) Nb–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ni–S bond lengths are 2.38 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗