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DOE OSTI2020

Materials Data on Ca5Nb5O17 by Materials Project

Ca5Nb5O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.08 Å. In the second 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 2.37–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the fourth 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 2.36–2.56 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.89 Å. There are six inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Nb–O bond distances ranging from 1.83–2.33 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.30 Å. In the third Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.23 Å. In the fourth Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Nb–O bond distances ranging from 1.87–2.25 Å. In the fifth Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the sixth Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Nb–O bond distances ranging from 2.01–2.05 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb+4.80+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb+4.80+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Nb+4.80+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded to three Ca2+ and one Nb+4.80+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the sixth O2- site, O2- is bonded to two Ca2+ and two Nb+4.80+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ca2+ and two Nb+4.80+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb+4.80+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb+4.80+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb+4.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Nb+4.80+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb+4.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb+4.80+ atoms. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Nb+4.80+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Ca2+ and one Nb+4.80+ atom to form distorted corner-sharing OCa3Nb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn17Nb31N48 by Materials Project

Nb31Mn17N48 is Caswellsilverite-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are nine inequivalent Nb sites. In the first Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share corners with two NbN6 octahedra, corners with four MnN6 octahedra, edges with two NbN6 octahedra, edges with four MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Nb–N bond distances ranging from 2.20–2.23 Å. In the second Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share a cornercorner with one NbN6 octahedra, corners with five MnN6 octahedra, an edgeedge with one NbN6 octahedra, edges with five MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–N bond distances ranging from 2.18–2.23 Å. In the third Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share corners with two NbN6 octahedra, corners with four MnN6 octahedra, edges with two NbN6 octahedra, edges with four MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–N bond distances ranging from 2.19–2.25 Å. In the fourth Nb site, Nb is bonded to six N atoms to form distorted NbN6 pentagonal pyramids that share corners with two NbN6 octahedra, corners with four MnN6 octahedra, edges with two NbN6 octahedra, edges with four MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Nb–N bond distances ranging from 2.20–2.22 Å. In the fifth Nb site, Nb is bonded to six N atoms to form NbN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.16 Å) Nb–N bond lengths. In the sixth Nb site, Nb is bonded to six equivalent N atoms to form NbN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.18 Å. In the seventh Nb site, Nb is bonded to six equivalent N atoms to form NbN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.16 Å. In the eighth Nb site, Nb is bonded to six N atoms to form NbN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.17 Å) Nb–N bond lengths. In the ninth Nb site, Nb is bonded to six equivalent N atoms to form NbN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.18 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent N atoms to form MnN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Mn–N bond lengths are 2.17 Å. In the second Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.14 Å) and three longer (2.17 Å) Mn–N bond lengths. In the third Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.14 Å) and three longer (2.16 Å) Mn–N bond lengths. In the fourth Mn site, Mn is bonded to six equivalent N atoms to form MnN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Mn–N bond lengths are 2.15 Å. In the fifth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–N bond lengths. In the sixth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.11 Å) and three longer (2.14 Å) Mn–N bond lengths. In the seventh Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.15 Å) and three longer (2.17 Å) Mn–N bond lengths. In the eighth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three equivalent NbN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.13 Å) and three longer (2.14 Å) Mn–N bond lengths. In the ninth Mn site, Mn is bonded to six equivalent N atoms to form MnN6 octahedra that share corners with six equivalent NbN6 pentagonal pyramids, edges with six NbN6 octahedra, and edges with six equivalent NbN6 pentagonal pyramids. All Mn–N bond lengths are 2.15 Å. In the tenth Mn site, Mn is bonded to six N atoms to form MnN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with six MnN6 octahedra, and edges with six NbN6 pentagonal pyramids. There are three shorter (2.10 Å) and three longer (2.13 Å) Mn–N bond lengths. There are eight inequivalent N sites. In the first N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the second N site, N is bonded to three equivalent Nb and three Mn atoms to form NMn3Nb3 octahedra that share corners with nine NMnNb5 octahedra, edges with nine NMn3Nb3 octahedra, and a faceface with one NMnNb5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. In the third N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fourth N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fifth N site, N is bonded to four Nb and two Mn atoms to form a mixture of edge, face, and corner-sharing NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the sixth N site, N is bonded to five Nb and one Mn atom to form NMnNb5 octahedra that share corners with nine NMn3Nb3 octahedra, edges with nine equivalent NMnNb5 octahedra, and a faceface with one NMn3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the seventh N site, N is bonded to three equivalent Nb and three Mn atoms to form NMn3Nb3 octahedra that share corners with nine NMn3Nb3 octahedra, edges with nine NMn3Nb3 octahedra, and a faceface with one NMn2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. In the eighth N site, N is bonded to four Nb and two Mn atoms to form NMn2Nb4 octahedra that share corners with nine NMn2Nb4 octahedra, edges with nine NMn2Nb4 octahedra, and a faceface with one NMn3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9(NbS2)14 by Materials Project

Li9(NbS2)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with two LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.58 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four equivalent LiS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. There are two shorter (2.56 Å) and four longer (2.57 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with three LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with three LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are seven inequivalent Nb+3.36+ sites. In the first Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.49–2.52 Å. In the second Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the third Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with nine LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the fourth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.49–2.51 Å. In the fifth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with nine LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the sixth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.50 Å) and three longer (2.51 Å) Nb–S bond lengths. In the seventh Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.49–2.51 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with six SLi2Nb3 trigonal bipyramids, edges with three SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the second S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with eight SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.36+ atoms. In the fourth S2- site, S2- is bonded to three Li1+ and three Nb+3.36+ atoms to form distorted SLi3Nb3 pentagonal pyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with seven SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, and edges with eight SLi2Nb3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with eight SLi2Nb3 trigonal bipyramids, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with ten SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the seventh S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.36+ atoms. In the ninth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the tenth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, and edges with four SLi2Nb3 trigonal bipyramids. In the eleventh S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8La4TiNb7O28 by Materials Project

Li8La4TiNb7O28 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.75 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.93 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.82 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.93 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Ti–O bond distances ranging from 1.82–2.18 Å. There are five inequivalent Nb+4.57+ sites. In the first Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. In the second Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Nb–O bond distances ranging from 1.88–2.18 Å. In the third Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–34°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the fourth Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with four equivalent TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the fifth Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+, two La3+, and two equivalent Nb+4.57+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb+4.57+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+, one Ti4+, and one Nb+4.57+ atom to form distorted corner-sharing OLa2TiNb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent La3+, one Ti4+, and one Nb+4.57+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb+4.57+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb+4.57+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to one Li1+, two La3+, and two equivalent Nb+4.57+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb+4.57+ atoms. In the ninth O2- site, O2- is bonded to two La3+ and two Nb+4.57+ atoms to form distorted OLa2Nb2 trigonal pyramids that share corners with six OLa2Nb2 tetrahedra, corners with two OLi4Nb trigonal bipyramids, and an edgeedge with one OLa2Nb2 trigonal pyramid. In the tenth O2- site, O2- is bonded to four Li1+ and one Ti4+ atom to form distorted OLi4Ti trigonal bipyramids that share a cornercorner with one OLa2TiNb tetrahedra, corners with four equivalent OLi4Nb trigonal bipyramids, and edges with four equivalent OLi4Nb trigonal bipyramids. In the eleventh O2- site, O2- is bonded to four Li1+ and one Nb+4.57+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the twelfth O2- site, O2- is bonded to four Li1+ and one Nb+4.57+ atom to form distorted OLi4Nb trigonal bipyramids that share a cornercorner with one OLa2Nb2 tetrahedra, corners with four equivalent OLi4Nb trigonal bipyramids, a cornercorner with one OLa2Nb2 trigonal pyramid, and edges with four OLi4Ti trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to four Li1+ and one Nb+4.57+ atom to form distorted OLi4Nb trigonal bipyramids that share a cornercorner with one OLa2Nb2 tetrahedra, corners with four equivalent OLi4Nb trigonal bipyramids, a cornercorner with one OLa2Nb2 trigonal pyramid, and edges with four OLi4Nb trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+, one Ti4+, and one Nb+4.57+ atom. In the fifteenth O2- site, O2- is bonded to two La3+ and two equivalent Nb+4.57+ atoms to form distorted OLa2Nb2 tetrahedra that share corners with two equivalent OLi4Nb trigonal bipyramids, corners with six equivalent OLa2Nb2 trigonal pyramids, and an edgeedge with one OLa2Nb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent La3+, one Ti4+, and one Nb+4.57+ atom. In the seventeenth O2- site, O2- is bonded to two La3+ and two equivalent Nb+4.57+ atoms to form distorted OLa2Nb2 tetrahedra that share corners with two equivalent OLi4Nb trigonal bipyramids, corners with six equivalent OLa2Nb2 trigonal pyramids, and an edgeedge with one OLa2Nb2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Nb+4.57+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two Nb+4.57+ atoms. In the twentieth O2- site, O2- is bonded to four Li1+ and one Nb+4.57+ atom to form distorted OLi4Nb trigonal bipyramids that share a cornercorner with one OLa2TiNb tetrahedra, corners with four equivalent OLi4Ti trigonal bipyramids, and edges with four equivalent OLi4Nb trigonal bipyramids. In the twenty-first O2- site, O2- is bonded to four Li1+ and one Nb+4.57+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Nd2Nb10O30 by Materials Project

Sr3Nd2Nb10O30 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–3.22 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.55–2.80 Å. There are six inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–49°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the third Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. In the fourth Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the fifth Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the sixth Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nd3+, and two equivalent Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nd3+, and two equivalent Nb+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two equivalent Nb+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Nb+4.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Nb+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Nb+4.80+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Nb+4.80+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Sr2+ and two Nb+4.80+ atoms to form distorted corner-sharing OSr2Nb2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.80+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two equivalent Nb+4.80+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Nb+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12O29 by Materials Project

Nb12O29 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Nb+4.83+ sites. In the first Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the second Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the third Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the fourth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.36 Å. In the fifth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.51 Å. In the sixth Nb+4.83+ site, Nb+4.83+ 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. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+4.83+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.83+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6SI9 by Materials Project

Nb6SI9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Nb6SI9 ribbon oriented in the (1, 1, 1) direction. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are one shorter (2.86 Å) and three longer (2.90 Å) Nb–I bond lengths. In the second Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are one shorter (2.85 Å) and three longer (2.90 Å) Nb–I bond lengths. In the third Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.61 Å. There are a spread of Nb–I bond distances ranging from 2.87–2.99 Å. In the fourth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.91 Å. In the fifth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.42 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.90 Å. In the sixth Nb site, Nb is bonded to one S and four I atoms to form a mixture of distorted edge and corner-sharing NbSI4 square pyramids. The Nb–S bond length is 2.60 Å. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. S is bonded in a 6-coordinate geometry to six Nb atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 2-coordinate geometry to two Nb atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two Nb atoms. In the seventh I site, I is bonded in an L-shaped geometry to two Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Ge by Materials Project

Nb3Ge crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to two equivalent Nb and four Ge atoms. There are one shorter (2.80 Å) and one longer (2.84 Å) Nb–Nb bond lengths. There are a spread of Nb–Ge bond distances ranging from 2.71–2.77 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to two equivalent Nb and three Ge atoms. There are one shorter (2.72 Å) and one longer (2.84 Å) Nb–Nb bond lengths. There are one shorter (2.66 Å) and two longer (2.97 Å) Nb–Ge bond lengths. In the third Nb site, Nb is bonded in a 5-coordinate geometry to two equivalent Nb and three Ge atoms. Both Nb–Nb bond lengths are 2.65 Å. There are one shorter (2.87 Å) and two longer (2.90 Å) Nb–Ge bond lengths. In the fourth Nb site, Nb is bonded in a distorted T-shaped geometry to two equivalent Nb and three Ge atoms. Both Nb–Nb bond lengths are 2.95 Å. There are a spread of Nb–Ge bond distances ranging from 2.69–2.78 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are two shorter (2.73 Å) and three longer (2.91 Å) Nb–Ge bond lengths. In the sixth Nb site, Nb is bonded in a 11-coordinate geometry to nine Nb and two equivalent Ge atoms. Both Nb–Ge bond lengths are 3.14 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to eleven Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6V3Ni3C2 by Materials Project

Nb6V3Ni3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent V, two equivalent Ni, and two equivalent C atoms. Both Nb–V bond lengths are 2.94 Å. Both Nb–Ni bond lengths are 2.81 Å. Both Nb–C bond lengths are 2.20 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.83 Å) and two longer (3.01 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.17 Å. In the third Nb site, Nb is bonded in a distorted bent 150 degrees geometry to one V, three Ni, and two C atoms. The Nb–V bond length is 2.95 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.99 Å. There are one shorter (2.18 Å) and one longer (2.20 Å) Nb–C bond lengths. In the fourth Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.83 Å) and two longer (3.04 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.16 Å. In the fifth Nb site, Nb is bonded in a distorted bent 150 degrees geometry to two equivalent V, two equivalent Ni, and two equivalent C atoms. Both Nb–V bond lengths are 2.78 Å. Both Nb–Ni bond lengths are 2.95 Å. Both Nb–C bond lengths are 2.18 Å. In the sixth Nb site, Nb is bonded in a distorted bent 150 degrees geometry to one V, three Ni, and two C atoms. The Nb–V bond length is 2.80 Å. There are one shorter (2.82 Å) and two longer (2.97 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.18 Å. There are three inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to one V and five Ni atoms. The V–V bond length is 2.55 Å. There are a spread of V–Ni bond distances ranging from 2.40–2.48 Å. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent V and four Ni atoms. Both V–V bond lengths are 2.54 Å. There are a spread of V–Ni bond distances ranging from 2.42–2.49 Å. In the third V site, V is bonded in a 12-coordinate geometry to six Nb, four V, and two equivalent Ni atoms. The V–V bond length is 2.66 Å. Both V–Ni bond lengths are 2.60 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb, five V, and one Ni atom to form distorted NiNb6V5Ni cuboctahedra that share a cornercorner with one NiNb6V5Ni cuboctahedra, corners with three equivalent CNb6 octahedra, faces with five NiNb6V5Ni cuboctahedra, and faces with three CNb6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. The Ni–Ni bond length is 2.51 Å. In the second Ni site, Ni is bonded to six Nb, three V, and three Ni atoms to form distorted NiNb6V3Ni3 cuboctahedra that share a cornercorner with one NiNb6V3Ni3 cuboctahedra, corners with three equivalent CNb6 octahedra, faces with five NiNb6V5Ni cuboctahedra, and faces with three CNb6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are one shorter (2.54 Å) and two longer (2.55 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Nb, three V, and three Ni atoms. The Ni–Ni bond length is 2.58 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Nb atoms to form CNb6 octahedra that share corners with three equivalent NiNb6V3Ni3 cuboctahedra, corners with six CNb6 octahedra, and faces with three NiNb6V5Ni cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. In the second C site, C is bonded to six Nb atoms to form CNb6 octahedra that share corners with three equivalent NiNb6V5Ni cuboctahedra, corners with six CNb6 octahedra, and faces with three NiNb6V5Ni cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3LiNb6O15 by Materials Project

K3LiNb6O15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent NbO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with eight NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of K–O bond distances ranging from 2.83–3.10 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.39 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.35 Å. Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.79 Å. There are six inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–67°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with seven NbO6 octahedra, faces with two equivalent KO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. There are a spread of Nb–O bond distances ranging from 1.99–2.13 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent KO12 cuboctahedra, corners with three NbO6 octahedra, and faces with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Nb–O bond distances ranging from 2.14–2.27 Å. In the fourth Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with seven NbO6 octahedra, faces with two equivalent KO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–65°. There are a spread of Nb–O bond distances ranging from 1.95–2.15 Å. In the fifth Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the sixth Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and three Nb+4.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Nb+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Nb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Nb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Nb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Nb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two Nb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Nb+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two equivalent Nb+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+4.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, two equivalent Li1+, and two Nb+4.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two Nb+4.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two equivalent Nb+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb2O5 by Materials Project

KNb2O5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent NbO6 pentagonal pyramids, faces with two equivalent KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.80–3.10 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.04 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.06 Å. There are six inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Nb–O bond distances ranging from 1.87–2.25 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one NbO6 pentagonal pyramid, faces with two equivalent KO12 cuboctahedra, and a faceface with one NbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Nb–O bond distances ranging from 2.00–2.13 Å. In the third Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two equivalent KO12 cuboctahedra, corners with three NbO6 octahedra, and faces with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Nb–O bond distances ranging from 2.10–2.22 Å. In the fourth Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one NbO6 pentagonal pyramid, faces with two equivalent KO12 cuboctahedra, and a faceface with one NbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the fifth Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–39°. There are a spread of Nb–O bond distances ranging from 1.85–2.28 Å. In the sixth Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Nb–O bond distances ranging from 1.85–2.27 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Nb+4.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Nb+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Nb+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Nb+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Nb+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nb+4.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Nb+4.50+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Nb+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Nb+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two equivalent Nb+4.50+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Nb+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Nb+4.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two equivalent Nb+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Pd2Se15 by Materials Project

Nb6Pd2Se15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share edges with two NbSe7 pentagonal bipyramids, edges with two NbSe6 pentagonal pyramids, and faces with two NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.62–2.82 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share edges with two NbSe7 pentagonal bipyramids, edges with two NbSe6 pentagonal pyramids, and faces with two NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.62–2.82 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share edges with two NbSe7 pentagonal bipyramids, edges with two NbSe6 pentagonal pyramids, and faces with two NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.79 Å. In the fourth Nb+4.33+ site, Nb+4.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two NbSe7 pentagonal bipyramids and edges with two NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.63 Å. In the fifth Nb+4.33+ site, Nb+4.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two NbSe7 pentagonal bipyramids and edges with two NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.60–2.64 Å. In the sixth Nb+4.33+ site, Nb+4.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two NbSe7 pentagonal bipyramids and edges with two NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.60–2.64 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Pd–Se bond lengths. In the third Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four Se2- atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Pd–Se bond lengths. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nb+4.33+ and one Pd2+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nb+4.33+ and one Pd2+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.33+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb13Co40Si31 by Materials Project

Nb13Co40Si31 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to one Nb, nine Co, and seven Si atoms. The Nb–Nb bond length is 3.18 Å. There are a spread of Nb–Co bond distances ranging from 2.63–2.96 Å. There are a spread of Nb–Si bond distances ranging from 2.70–3.06 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to ten Co and seven Si atoms. There are a spread of Nb–Co bond distances ranging from 2.68–2.91 Å. There are a spread of Nb–Si bond distances ranging from 2.64–2.96 Å. In the third Nb site, Nb is bonded in a 3-coordinate geometry to nine Co and six Si atoms. There are a spread of Nb–Co bond distances ranging from 2.66–2.80 Å. There are two shorter (2.68 Å) and four longer (2.76 Å) Nb–Si bond lengths. In the fourth Nb site, Nb is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Nb–Co bond lengths are 2.66 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to four Nb, four equivalent Co, and four Si atoms. All Co–Co bond lengths are 2.66 Å. There are two shorter (2.27 Å) and two longer (2.34 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Si atoms. All Co–Si bond lengths are 2.33 Å. In the third Co site, Co is bonded to three Nb, three Co, and six Si atoms to form a mixture of distorted corner, edge, and face-sharing CoNb3Co3Si6 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.52 Å) Co–Co bond lengths. There are a spread of Co–Si bond distances ranging from 2.37–2.60 Å. In the fourth Co site, Co is bonded in a 11-coordinate geometry to three Nb, four Co, and four Si atoms. There are a spread of Co–Co bond distances ranging from 2.54–2.69 Å. There are a spread of Co–Si bond distances ranging from 2.27–2.38 Å. In the fifth Co site, Co is bonded to four equivalent Nb, two equivalent Co, and six Si atoms to form distorted face-sharing CoNb4Co2Si6 cuboctahedra. Both Co–Co bond lengths are 2.56 Å. There are a spread of Co–Si bond distances ranging from 2.30–2.40 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to three Nb, four Co, and five Si atoms. The Co–Co bond length is 2.57 Å. There are a spread of Co–Si bond distances ranging from 2.32–2.45 Å. In the seventh Co site, Co is bonded in a 6-coordinate geometry to four equivalent Co and six Si atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.44 Å. In the eighth Co site, Co is bonded in a 11-coordinate geometry to three Nb, three Co, and five Si atoms. Both Co–Co bond lengths are 2.64 Å. There are a spread of Co–Si bond distances ranging from 2.38–2.67 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Nb and eight Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Nb and six Co atoms. In the third Si site, Si is bonded in a distorted q6 geometry to three equivalent Nb and six equivalent Co atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to two equivalent Nb and eight Co atoms. In the fifth Si site, Si is bonded in a 12-coordinate geometry to three Nb, six Co, and three Si atoms. There are two shorter (2.59 Å) and one longer (2.64 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Nb, six Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two equivalent Nb and six Co atoms. In the eighth Si site, Si is bonded in a 12-coordinate geometry to three Nb, seven Co, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrFe by Materials Project

CrFeNb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.96–3.00 Å. There are a spread of Nb–Cr bond distances ranging from 2.84–2.88 Å. There are three shorter (2.76 Å) and two longer (2.84 Å) Nb–Fe bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Fe atoms. The Nb–Nb bond length is 2.89 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–2.86 Å. There are a spread of Nb–Fe bond distances ranging from 2.81–2.85 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Fe atoms. There are two shorter (2.96 Å) and one longer (2.98 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–2.86 Å. There are a spread of Nb–Fe bond distances ranging from 2.81–2.85 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Fe atoms. The Nb–Nb bond length is 2.98 Å. There are a spread of Nb–Cr bond distances ranging from 2.84–2.88 Å. There are three shorter (2.76 Å) and two longer (2.84 Å) Nb–Fe bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Nb, two equivalent Cr, and four Fe atoms to form distorted CrNb6Cr2Fe4 cuboctahedra that share corners with four equivalent CrNb6Cr4Fe2 cuboctahedra, corners with eight FeNb6Cr6 cuboctahedra, edges with six equivalent CrNb6Cr2Fe4 cuboctahedra, faces with eight CrNb6Cr2Fe4 cuboctahedra, and faces with twelve FeNb6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.48 Å. There are a spread of Cr–Fe bond distances ranging from 2.36–2.48 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Fe atoms to form distorted CrNb6Cr4Fe2 cuboctahedra that share corners with eight CrNb6Cr2Fe4 cuboctahedra, corners with ten FeNb6Cr2Fe4 cuboctahedra, edges with two equivalent CrNb6Cr4Fe2 cuboctahedra, edges with four equivalent FeNb6Cr2Fe4 cuboctahedra, faces with eight FeNb6Cr6 cuboctahedra, and faces with ten CrNb6Cr2Fe4 cuboctahedra. There are one shorter (2.36 Å) and one longer (2.47 Å) Cr–Cr bond lengths. There are one shorter (2.38 Å) and one longer (2.51 Å) Cr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Nb and six Cr atoms to form FeNb6Cr6 cuboctahedra that share corners with four equivalent CrNb6Cr2Fe4 cuboctahedra, corners with fourteen FeNb6Cr6 cuboctahedra, edges with six FeNb6Cr6 cuboctahedra, faces with four equivalent FeNb6Cr2Fe4 cuboctahedra, and faces with fourteen CrNb6Cr2Fe4 cuboctahedra. In the second Fe site, Fe is bonded to six Nb, two equivalent Cr, and four Fe atoms to form distorted FeNb6Cr2Fe4 cuboctahedra that share corners with eight FeNb6Cr6 cuboctahedra, corners with ten CrNb6Cr2Fe4 cuboctahedra, edges with two equivalent FeNb6Cr2Fe4 cuboctahedra, edges with four equivalent CrNb6Cr4Fe2 cuboctahedra, faces with eight CrNb6Cr2Fe4 cuboctahedra, and faces with ten FeNb6Cr6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.51 Å. In the third Fe site, Fe is bonded to six Nb, two equivalent Cr, and four equivalent Fe atoms to form distorted FeNb6Cr2Fe4 cuboctahedra that share corners with six FeNb6Cr6 cuboctahedra, corners with twelve CrNb6Cr2Fe4 cuboctahedra, edges with six FeNb6Cr6 cuboctahedra, faces with eight equivalent FeNb6Cr2Fe4 cuboctahedra, and faces with ten CrNb6Cr2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Nb5S17 by Materials Project

Ba6Nb5S17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.64 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four NbS6 octahedra, a cornercorner with one NbS5 square pyramid, faces with two equivalent BaS12 cuboctahedra, faces with four NbS6 octahedra, and a faceface with one NbS5 square pyramid. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Ba–S bond distances ranging from 3.35–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.67 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.64 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four NbS6 octahedra, a cornercorner with one NbS5 square pyramid, faces with two equivalent BaS12 cuboctahedra, faces with four NbS6 octahedra, and a faceface with one NbS5 square pyramid. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ba–S bond distances ranging from 3.37–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.37–3.55 Å. There are five inequivalent Nb+4.40+ sites. In the first Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, a faceface with one NbS6 octahedra, and a faceface with one NbS5 square pyramid. There are a spread of Nb–S bond distances ranging from 2.44–2.59 Å. In the second Nb+4.40+ site, Nb+4.40+ is bonded to five S2- atoms to form distorted NbS5 square pyramids that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.30–2.57 Å. In the third Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.43–2.56 Å. In the fourth Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.80 Å. In the fifth Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.43–2.55 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb+4.40+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta3Nb5O20 by Materials Project

K5Na3Ta3Nb5O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.00 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.18 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.03 Å. In the fourth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.97 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.15 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.09 Å. In the eighth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.97 Å. In the ninth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.95 Å. In the tenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.03 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.12 Å. In the twelfth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.94 Å. In the thirteenth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.93 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.93 Å. In the fifteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.00 Å. In the seventeenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.13 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.99 Å. In the nineteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. In the twentieth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.27 Å. There are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.03 Å. In the fourth Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.65–3.09 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.96 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.88 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.73 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.92 Å. In the eleventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.07 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.98 Å. There are twelve inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.27 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. In the third Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.92–2.27 Å. In the fourth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ta–O bond distances ranging from 1.96–2.16 Å. In the fifth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. In the sixth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ta–O bond distances ranging from 1.99–2.07 Å. In the seventh Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ta–O bond distances ranging from 1.94–2.16 Å. In the eighth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.94–2.16 Å. In the ninth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. In the tenth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. In the eleventh Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.97–2.10 Å. In the twelfth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 1.97–2.13 Å. There are twenty inequivalent Nb+3.80+ sites. In the first Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Nb–O bond distances ranging from 2.00–2.16 Å. In the second Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Nb–O bond distances ranging from 2.03–2.20 Å. In the third Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.00–2.12 Å. In the fourth Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 2.00–2.26 Å. In the fifth Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. In the sixth Nb+3.80+ site, Nb+3.80+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the seventh Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the eighth Nb+3.80+ site, Nb+3.80+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the ninth Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. In the tenth Nb+3.80+ site, Nb+3.80+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.01 Å. In the eleventh Nb+3.80+ site, Nb+3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(NbSe2)3 by Materials Project

Na3(NbSe2)4Na(NbSe2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbSe2)2 sheet oriented in the (0, 0, 1) direction and one Na3(NbSe2)4 sheet oriented in the (0, 0, 1) direction. In the Na(NbSe2)2 sheet, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. All Se–Nb bond lengths are 2.65 Å. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. All Se–Nb bond lengths are 2.62 Å. In the Na3(NbSe2)4 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.95 Å) and three longer (2.96 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. There are four inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.64 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.64 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. In the fifth Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. In the seventh Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 46°. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb8(O5F2)2 by Materials Project

K3Nb8(O5F2)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 2.87 Å. There are one shorter (2.64 Å) and four longer (2.97 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 3.03 Å. There are one shorter (2.48 Å) and four longer (2.97 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 2.86 Å. There are one shorter (2.63 Å) and four longer (2.97 Å) K–F bond lengths. There are six inequivalent Nb+2.62+ sites. In the first Nb+2.62+ site, Nb+2.62+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.10 Å. The Nb–F bond length is 2.23 Å. In the second Nb+2.62+ site, Nb+2.62+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.10 Å. The Nb–F bond length is 2.10 Å. In the third Nb+2.62+ site, Nb+2.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.15 Å. In the fourth Nb+2.62+ site, Nb+2.62+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.10 Å. The Nb–F bond length is 2.23 Å. In the fifth Nb+2.62+ site, Nb+2.62+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.10 Å. The Nb–F bond length is 2.00 Å. In the sixth Nb+2.62+ site, Nb+2.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.62+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.62+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.62+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.62+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.62+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to five K1+ and one Nb+2.62+ atom to form a mixture of distorted edge and corner-sharing FK5Nb octahedra. The corner-sharing octahedral tilt angles are 7°. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb+2.62+ atom. In the third F1- site, F1- is bonded to five K1+ and one Nb+2.62+ atom to form a mixture of distorted edge and corner-sharing FK5Nb octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth F1- site, F1- is bonded in a linear geometry to one K1+ and one Nb+2.62+ atom.

36 MATERIALS SCIENCE↗