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DOE OSTI2020

Materials Data on Ba4Nb3O12 by Materials Project

Ba4Nb3O12 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–3.11 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.39 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.09 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.89 Å) and three longer (2.26 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (1.89 Å) and three longer (2.21 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Nb–O bond lengths are 2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba and two Nb atoms. In the second O site, O is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the third O site, O is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba and two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to one N3- and five O2- atoms to form distorted YNO5 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.35 Å. There are a spread of Y–O bond distances ranging from 2.23–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the fourth Y3+ site, Y3+ is bonded to two N3- and four O2- atoms to form distorted YN2O4 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (2.29 Å) and one longer (2.32 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra, corners with four NbN2O4 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. The Nb–N bond length is 2.00 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.36 Å. In the second Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra, corners with four NbN2O4 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. The Nb–N bond length is 2.24 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted NbN2O4 octahedra that share corners with two equivalent YN2O4 octahedra, corners with four NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (1.98 Å) and one longer (2.17 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.89–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YN2O4 octahedra, corners with four NbNO5 octahedra, and edges with two equivalent NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. The Nb–N bond length is 1.87 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.39 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent YN2O4 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.81 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.58 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent YNO5 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Nb–O bond distances ranging from 1.88–2.28 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.81 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.59 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-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 distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.65 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.36 Å) and one longer (2.76 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.47–2.98 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.57 Å. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.39–2.65 Å. There are a spread of La–O bond distances ranging from 2.68–2.90 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.49–2.61 Å. There are a spread of La–O bond distances ranging from 2.45–2.75 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.49–2.90 Å. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.46 Å) and one longer (2.74 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.65 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There is one shorter (1.92 Å) and one longer (2.01 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.04–2.32 Å. In the second Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of Nb–N bond distances ranging from 1.98–2.03 Å. There are one shorter (2.12 Å) and two longer (2.19 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted 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 1.89–2.34 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. The Nb–N bond length is 1.95 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.32 Å. In the sixth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. The Nb–N bond length is 2.03 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.31 Å. In the seventh Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Nb–N bond distances ranging from 1.86–2.17 Å. There are two shorter (2.15 Å) and one longer (2.47 Å) Nb–O bond lengths. In the eighth Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form distorted corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There are a spread of Nb–N bond distances ranging from 1.91–2.41 Å. There are one shorter (2.11 Å) and one longer (2.21 Å) Nb–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, an edgeedge with one OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded to two La3+ and two Nb5+ atoms to form distorted NLa2Nb2 tetrahedra that share corners with two NLa3Nb tetrahedra, corners with two equivalent OLa2Nb2 tetrahedra, and an edgeedge with one OLa2Nb2 tetrahedra. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, corners with two equivalent OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent NLa3Nb tetrahedra and an edgeedge with one NLa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share corners with two equivalent NLa2Nb2 tetrahedra and an edgeedge with one OLa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share a cornercorner with one OLa2Nb2 tetrahedra, an edgeedge with one NLa2Nb2 tetrahedra, and an edgeedge with one OLa2Nb2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted corner-sharing OLa2Nb2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.27–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.29 Å. There are a spread of Y–O bond distances ranging from 2.28–2.44 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.42 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.72 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (1.92 Å) and one longer (2.25 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.28 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.06 Å. There are a spread of Nb–O bond distances ranging from 1.86–2.45 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.05 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.44 Å. In the fourth Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (1.90 Å) and one longer (2.23 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.94–2.31 Å. In the fifth Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. In the sixth 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 1.87–2.40 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.89 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.45 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.82 Å) and one longer (2.07 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.01–2.54 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.49–2.65 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.38 Å) and one longer (2.72 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.96 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.54 Å. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.47 Å. There are a spread of La–O bond distances ranging from 2.47–2.87 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.39 Å) and one longer (2.46 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.59–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to three N3- and six O2- atoms. There are a spread of La–N bond distances ranging from 2.47–3.06 Å. There are a spread of La–O bond distances ranging from 2.44–2.78 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.41–2.87 Å. There are a spread of La–O bond distances ranging from 2.45–2.95 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of La–N bond distances ranging from 2.48–2.71 Å. There are a spread of La–O bond distances ranging from 2.44–2.65 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of Nb–N bond distances ranging from 1.89–2.08 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.44 Å. In the second Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of Nb–N bond distances ranging from 1.92–2.20 Å. There are a spread of Nb–O bond distances ranging from 1.97–2.23 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of Nb–O bond distances ranging from 1.84–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.33 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 19–41°. The Nb–N bond length is 1.94 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.37 Å. In the sixth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.34 Å. In the seventh Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are one shorter (1.99 Å) and one longer (2.08 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.91–2.26 Å. In the eighth Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of Nb–N bond distances ranging from 1.88–2.15 Å. There are a spread of Nb–O bond distances ranging from 2.13–2.50 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted corner-sharing NLa3Nb tetrahedra. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded to two La3+ and two Nb5+ atoms to form distorted NLa2Nb2 tetrahedra that share a cornercorner with one NLa3Nb tetrahedra, a cornercorner with one OLa2Nb2 tetrahedra, and an edgeedge with one OLa2Nb2 tetrahedra. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted corner-sharing NLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra and an edgeedge with one OLa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share a cornercorner with one OLa2Nb2 tetrahedra and an edgeedge with one NLa2Nb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Fe by Materials Project

Nb3Fe is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a square co-planar geometry to eight equivalent Nb and four equivalent Fe atoms. All Nb–Nb bond lengths are 2.99 Å. All Nb–Fe bond lengths are 2.68 Å. In the second Nb site, Nb is bonded to eight Nb and four equivalent Fe atoms to form NbNb8Fe4 cuboctahedra that share corners with twelve equivalent NbNb8Fe4 cuboctahedra, edges with eight equivalent NbNb8Fe4 cuboctahedra, edges with eight equivalent FeNb12 cuboctahedra, faces with four equivalent FeNb12 cuboctahedra, and faces with ten equivalent NbNb8Fe4 cuboctahedra. All Nb–Nb bond lengths are 2.68 Å. All Nb–Fe bond lengths are 2.99 Å. Fe is bonded to twelve Nb atoms to form FeNb12 cuboctahedra that share corners with four equivalent FeNb12 cuboctahedra, edges with eight equivalent FeNb12 cuboctahedra, edges with sixteen equivalent NbNb8Fe4 cuboctahedra, faces with four equivalent FeNb12 cuboctahedra, and faces with eight equivalent NbNb8Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Cr by Materials Project

Nb3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted square co-planar geometry to eight equivalent Nb and four equivalent Cr atoms. All Nb–Nb bond lengths are 3.05 Å. All Nb–Cr bond lengths are 2.68 Å. In the second Nb site, Nb is bonded to eight Nb and four equivalent Cr atoms to form NbNb8Cr4 cuboctahedra that share corners with twelve equivalent NbNb8Cr4 cuboctahedra, edges with eight equivalent NbNb8Cr4 cuboctahedra, edges with eight equivalent CrNb12 cuboctahedra, faces with four equivalent CrNb12 cuboctahedra, and faces with ten equivalent NbNb8Cr4 cuboctahedra. All Nb–Nb bond lengths are 2.68 Å. All Nb–Cr bond lengths are 3.05 Å. Cr is bonded to twelve Nb atoms to form CrNb12 cuboctahedra that share corners with four equivalent CrNb12 cuboctahedra, edges with eight equivalent CrNb12 cuboctahedra, edges with sixteen equivalent NbNb8Cr4 cuboctahedra, faces with four equivalent CrNb12 cuboctahedra, and faces with eight equivalent NbNb8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(NbNi4)3 by Materials Project

Ti(NbNi4)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.53–2.63 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.57–2.63 Å. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.54–2.64 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the second Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.71 Å. In the third Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.70 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.68 Å. In the fifth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. In the sixth Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb4Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. In the seventh Ni site, Ni is bonded to one Ti, three Nb, and eight Ni atoms to form distorted NiTiNb3Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with four equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, a faceface with one TiNi12 cuboctahedra, faces with five NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Nb4Al43 by Materials Project

Tm6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Nb, and fifteen Al atoms. The Tm–Tm bond length is 3.46 Å. The Tm–Nb bond length is 3.48 Å. There are a spread of Tm–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbTm2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Tm and ten Al atoms to form distorted NbTm2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbTm2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlTm3Al9 cuboctahedra, and faces with three equivalent NbTm2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5PbSe8 by Materials Project

Nb5PbSe8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb+2.80+ sites. In the first Nb+2.80+ site, Nb+2.80+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NbSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.66 Å) and four longer (2.67 Å) Nb–Se bond lengths. In the second Nb+2.80+ site, Nb+2.80+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–Se bond distances ranging from 2.55–2.93 Å. In the third Nb+2.80+ site, Nb+2.80+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Nb–Se bond distances ranging from 2.57–2.76 Å. Pb2+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.27–3.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.80+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+2.80+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.80+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nb+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Nb4Al43 by Materials Project

Dy6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Nb, and fifteen Al atoms. The Dy–Dy bond length is 3.47 Å. The Dy–Nb bond length is 3.51 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbDy2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Dy and ten Al atoms to form distorted NbDy2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Nb, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbDy2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Dy and nine Al atoms to form AlDy3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlDy3Al9 cuboctahedra, and faces with three equivalent NbDy2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Nb4Al43 by Materials Project

Nd6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Nb, and fifteen Al atoms. The Nd–Nd bond length is 3.50 Å. The Nd–Nb bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.53 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbNd2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Nd and ten Al atoms to form distorted NbNd2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.05 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.16 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.05 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one Nb, and seven Al atoms. There are two shorter (2.85 Å) and one longer (2.91 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlNd3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbNd2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Nd and nine Al atoms to form AlNd3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlNd3Al9 cuboctahedra, and faces with three equivalent NbNd2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Pb2(O2F)4 by Materials Project

Nb3Pb2(O2F)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to five O2- and one F1- atom to form distorted corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There is one shorter (1.86 Å) and four longer (2.00 Å) Nb–O bond length. The Nb–F bond length is 2.26 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.04 Å) Nb–O bond lengths. Pb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.52 Å) and four longer (2.84 Å) Pb–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. Both O–Nb bond lengths are 1.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Nb+4.67+ and four equivalent Pb3+ atoms. In the second F1- site, F1- is bonded to four equivalent Pb3+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Nb5O9 by Materials Project

Eu2Nb5O9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with eight equivalent EuO12 cuboctahedra, faces with five equivalent EuO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Eu–O bond distances ranging from 2.81–2.97 Å. There are three inequivalent Nb+2.80+ sites. In the first Nb+2.80+ site, Nb+2.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.10 Å) Nb–O bond lengths. In the second Nb+2.80+ site, Nb+2.80+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and one longer (2.11 Å) Nb–O bond lengths. In the third Nb+2.80+ site, Nb+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.16 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu2+ and three Nb+2.80+ atoms to form a mixture of distorted edge and corner-sharing OEu2Nb3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two Nb+2.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Nb+2.80+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb7S8 by Materials Project

Nb7S8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb+2.29+ sites. In the first Nb+2.29+ site, Nb+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Nb–S bond distances ranging from 2.49–2.64 Å. In the second Nb+2.29+ site, Nb+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Nb–S bond distances ranging from 2.48–2.60 Å. In the third Nb+2.29+ site, Nb+2.29+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are three shorter (2.49 Å) and three longer (2.54 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nb+2.29+ atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded to six Nb+2.29+ atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the third S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Nb+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Nb+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Nb4Al43 by Materials Project

Yb6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Nb, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Nb bond length is 3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.11–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form corner-sharing NbAl12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Yb and ten Al atoms to form distorted NbYb2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra and faces with four equivalent AlYb3Al9 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.62–2.77 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.08 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Nb, and seven Al atoms. There are two shorter (2.86 Å) and one longer (2.90 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nb and ten Al atoms. Both Al–Al bond lengths are 2.87 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form AlYb3Al9 cuboctahedra that share corners with three equivalent AlYb3Al9 cuboctahedra, faces with two equivalent AlYb3Al9 cuboctahedra, and faces with three equivalent NbYb2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4(NbAl3)3 by Materials Project

Ti4(NbAl3)3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, and faces with ten AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.87 Å. In the second Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with six NbTi4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.86 Å. In the third Ti site, Ti is bonded to two equivalent Nb and ten Al atoms to form TiNb2Al10 cuboctahedra that share corners with four equivalent TiNb2Al10 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb2Al10 cuboctahedra, faces with four NbTi4Al8 cuboctahedra, and faces with ten AlTi4Al8 cuboctahedra. Both Ti–Nb bond lengths are 2.84 Å. There are two shorter (2.84 Å) and eight longer (2.86 Å) Ti–Al bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with twelve AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. In the second Nb site, Nb is bonded to four Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb2Al10 cuboctahedra, edges with four equivalent NbTi4Al8 cuboctahedra, edges with twenty AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the second Al site, Al is bonded to four Ti, three Nb, and five Al atoms to form AlTi4Nb3Al5 cuboctahedra that share corners with twelve equivalent AlTi4Nb3Al5 cuboctahedra, edges with six NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with ten AlTi4Al8 cuboctahedra, faces with three NbTi4Al8 cuboctahedra, faces with four TiNb4Al8 cuboctahedra, and faces with eleven AlTi4Al8 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.85 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Nb4Al43 by Materials Project

Tb6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Nb, and fifteen Al atoms. The Tb–Tb bond length is 3.47 Å. The Tb–Nb bond length is 3.52 Å. There are a spread of Tb–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbTb2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Tb and ten Al atoms to form distorted NbTb2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.08 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one Nb, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbTb2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlTb3Al9 cuboctahedra, and faces with three equivalent NbTb2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗