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DOE OSTI2020

Materials Data on Sr5Li25La7Nb8O48 by Materials Project

Li25Sr5La7Nb8O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one NbO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. In the third Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.83–1.91 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.57 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and a faceface with one NbO6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 26°. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. In the sixth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.26 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two NbO6 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Li–O bond distances ranging from 1.83–2.17 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one NbO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the tenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two NbO6 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.85–2.02 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.84–2.51 Å. In the twelfth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two NbO5 trigonal bipyramids, and an edgeedge with one NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.21 Å. In the thirteenth Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.78–1.87 Å. In the fourteenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. In the fifteenth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.89 Å) and one longer (1.93 Å) Li–O bond length. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.82–2.24 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and a cornercorner with one NbO6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the eighteenth Li site, Li is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.85–1.92 Å. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three NbO6 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.91–2.21 Å. In the twentieth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two NbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the twenty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.87 Å) and one longer (2.19 Å) Li–O bond lengths. In the twenty-second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the twenty-third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one NbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Li–O bond distances ranging from 1.87–2.19 Å. In the twenty-fourth Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.58 Å. In the twenty-fifth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.99 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.72 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.72 Å. In the fifth Sr site, Sr is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.02 Å. There are seven inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.36–2.56 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–2.78 Å. In the third La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.36–2.61 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.42–2.65 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.96 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.69 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a faceface with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.89–2.77 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.71 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.10 Å. In the fifth Nb site, Nb is bonded to five O atoms to form distorted NbO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.04 Å. In the sixth Nb site, Nb is bonded to five O atoms to form distorted NbO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.04 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.94–2.26 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five LiO4 tetrahedra and corners with two LiO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Li, two La, and one Nb atom. In the second O site, O is bonded in a 7-coordinate geometry to four Li, one Sr, one La, and one Nb atom. In the third O site, O is bonded in a 4-coordinate geometry to two Li, one La, and one Nb atom. In the fourth O site, O is bonded to one Li, two La, and one Nb atom to form distorted corner-sharing OLiLa2Nb tetrahedra. In the fifth O site, O is bonded to one Li, two La, and one Nb atom to form distorted OLiLa2Nb tetrahedra that share corners with four OLiLa2Nb tetrahedra and an edgeedge with one OSrLiLaNb tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to one Li, two La, and one Nb atom. In the seventh O site, O is bonded to one Li, two La, and one Nb atom to form distorted corner-sharing OLiLa2Nb tetrahedra. In the eighth O site, O is bonded to one Li, one Sr, one La, and one Nb atom to form distorted OSrLiLaNb tetrahedra that share corners with four OLiLa2Nb tetrahedra and an edgeedge with one OSrLiLaNb tetrahedra. In the ninth O site, O is bonded in a 4-coordinate geometry to two Li, one Sr, one La, and one Nb atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Li, one La, and one Nb atom. In the eleventh O site, O is bonded to one Li, two La, and one Nb atom to form distorted OLiLa2Nb tetrahedra that share corners with three OLiLa2Nb tetrahedra and edges with two OSrLiLaNb tetrahedra. In the twelfth O site, O is bonded in a 5-coordinate geometry to four Li and one La atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Nb atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Li, one Sr, one La, and one Nb atom. In the fifteenth O site, O is bonded t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ti7Nb9O42 by Materials Project

Ba6Nb9Ti7O42 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.28 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.25 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of Ti–O bond distances ranging from 1.83–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three NbO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. There are five inequivalent Nb+4.89+ sites. In the first Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the second Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the third Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the fourth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the fifth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Nb+4.89+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb+4.89+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Ti4+, and one Nb+4.89+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Nb+4.89+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.89+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.89+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.89+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb+4.89+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb+4.89+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb+4.89+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two Nb+4.89+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb+4.89+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb+4.89+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb+4.89+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb+4.89+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Li2Ti7Nb9O42 by Materials Project

Li2Ba6Ti7Nb9O42 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.66 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to five O2- atoms. There are three shorter (1.89 Å) and two longer (2.67 Å) Li–O bond lengths. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.27 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three NbO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. There are five inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.94–2.18 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are three shorter (1.98 Å) and three longer (2.08 Å) Nb–O bond lengths. In the fourth Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.95–2.17 Å. In the fifth Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of Nb–O bond distances ranging from 1.94–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Ba2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ba2+, one Ti4+, and one Nb+4.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ti4+, and one Nb+4.67+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Nb+4.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb+4.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Nb+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two Nb+4.67+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb+4.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Nb+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ti4+, and one Nb+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti4+, and one Nb+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb9As7Pd by Materials Project

Nb9PdAs7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are nine inequivalent Nb+2.11+ sites. In the first Nb+2.11+ site, Nb+2.11+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. There are four shorter (2.64 Å) and two longer (2.67 Å) Nb–As bond lengths. In the second Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Nb–As bond distances ranging from 2.66–2.75 Å. In the third Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Nb–As bond distances ranging from 2.65–2.77 Å. In the fourth Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Nb–As bond distances ranging from 2.62–2.68 Å. In the fifth Nb+2.11+ site, Nb+2.11+ is bonded to five As3- atoms to form distorted NbAs5 square pyramids that share corners with four equivalent NbAs5 square pyramids, corners with two equivalent PdAs4 tetrahedra, edges with four equivalent NbAs5 square pyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.68–2.85 Å. In the sixth Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Nb–As bond distances ranging from 2.63–2.79 Å. In the seventh Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Nb–As bond distances ranging from 2.65–2.76 Å. In the eighth Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.66 Å) and one longer (2.75 Å) Nb–As bond lengths. In the ninth Nb+2.11+ site, Nb+2.11+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. There are four shorter (2.64 Å) and two longer (2.67 Å) Nb–As bond lengths. Pd2+ is bonded to four As3- atoms to form distorted PdAs4 tetrahedra that share corners with two equivalent NbAs5 square pyramids, corners with four equivalent PdAs4 tetrahedra, and edges with four equivalent NbAs5 square pyramids. There are a spread of Pd–As bond distances ranging from 2.51–2.74 Å. There are nine inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.11+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to six Nb+2.11+ and two equivalent Pd2+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.11+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.11+ and one Pd2+ atom. In the fifth As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.11+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Nb+2.11+ and three equivalent Pd2+ atoms. In the seventh As3- site, As3- is bonded to six equivalent Nb+2.11+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the eighth As3- site, As3- is bonded to six equivalent Nb+2.11+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the ninth As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5As3 by Materials Project

Nb5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.56–2.68 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.65–2.90 Å. In the third Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.61–2.81 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.66–2.89 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.58–2.72 Å. In the sixth Nb site, Nb is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.69–3.09 Å. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.61–2.86 Å. In the eighth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.64–2.82 Å. In the ninth Nb site, Nb is bonded to five As atoms to form distorted edge-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.59–2.65 Å. In the tenth Nb site, Nb is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.59–2.74 Å. There are six inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to seven Nb atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth As site, As is bonded to seven Nb atoms to form distorted edge-sharing AsNb7 pentagonal bipyramids. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5P3 by Materials Project

Nb5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.48–2.65 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.55–2.76 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.99 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.57–2.86 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.45–2.62 Å. In the sixth Nb site, Nb is bonded to five P atoms to form distorted edge-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.48–2.58 Å. In the seventh Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.71 Å. In the eighth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.50–2.69 Å. In the ninth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.57–2.91 Å. In the tenth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.87 Å. There are six inequivalent P sites. In the first P site, P is bonded to seven Nb atoms to form distorted edge-sharing PNb7 pentagonal bipyramids. In the second P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth P site, P is bonded to seven Nb atoms to form distorted edge-sharing PNb7 pentagonal bipyramids. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb3F9 by Materials Project

KNb3F9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.06–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.09–3.29 Å. There are six inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Nb–F bond distances ranging from 2.12–2.17 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of Nb–F bond distances ranging from 2.12–2.17 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Nb–F bond distances ranging from 2.10–2.16 Å. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Nb–F bond distances ranging from 2.10–2.17 Å. In the fifth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Nb–F bond distances ranging from 2.12–2.16 Å. In the sixth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Nb–F bond distances ranging from 2.12–2.16 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3(Cl3O4)2 by Materials Project

(Nb3O7Cl)2O2(Cl2)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five chlorine molecules, two water molecules, and one Nb3O7Cl cluster. In the Nb3O7Cl cluster, there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.10 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.40 Å. The Nb–Cl bond length is 2.33 Å. In the third Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.45 Å. The Nb–Cl bond length is 2.32 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.09 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Nb atom. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a single-bond geometry to one Nb atom. In the fifth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixth O site, O is bonded in a single-bond geometry to one Nb atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Nb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12IrAu3 by Materials Project

Nb12IrAu3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.91 Å. Both Nb–Au bond lengths are 2.94 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Au atoms. The Nb–Nb bond length is 2.64 Å. All Nb–Au bond lengths are 2.93 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Au atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are two shorter (2.93 Å) and two longer (2.94 Å) Nb–Au bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.66 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.92 Å. Both Nb–Au bond lengths are 2.93 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, one Ir, and three Au atoms. There are one shorter (2.58 Å) and one longer (2.66 Å) Nb–Nb bond lengths. The Nb–Ir bond length is 2.90 Å. There are two shorter (2.93 Å) and one longer (2.95 Å) Nb–Au bond lengths. Ir is bonded to twelve Nb atoms to form IrNb12 cuboctahedra that share edges with two equivalent AuNb12 cuboctahedra, edges with four equivalent IrNb12 cuboctahedra, and faces with eight equivalent AuNb12 cuboctahedra. There are two inequivalent Au sites. In the first Au site, Au is bonded to twelve Nb atoms to form AuNb12 cuboctahedra that share edges with six equivalent AuNb12 cuboctahedra, faces with four equivalent IrNb12 cuboctahedra, and faces with four equivalent AuNb12 cuboctahedra. In the second Au site, Au is bonded to twelve Nb atoms to form AuNb12 cuboctahedra that share edges with two equivalent IrNb12 cuboctahedra, edges with four equivalent AuNb12 cuboctahedra, and faces with eight equivalent AuNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Al3Ge by Materials Project

Nb12Al3Ge crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Ge atoms. There are two shorter (2.60 Å) and eight longer (3.18 Å) Nb–Nb bond lengths. Both Nb–Al bond lengths are 2.91 Å. Both Nb–Ge bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are one shorter (2.60 Å) and eight longer (3.19 Å) Nb–Nb bond lengths. All Nb–Al bond lengths are 2.91 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.18 Å. All Nb–Al bond lengths are 2.91 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Ge atoms. There are two shorter (2.60 Å) and four longer (3.18 Å) Nb–Nb bond lengths. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.91 Å. In the fifth Nb site, Nb is bonded in a 3-coordinate geometry to ten Nb, three Al, and one Ge atom. Both Nb–Nb bond lengths are 2.60 Å. All Nb–Al bond lengths are 2.91 Å. The Nb–Ge bond length is 2.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent AlNb12 cuboctahedra, and faces with four equivalent GeNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent GeNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. Ge is bonded to twelve Nb atoms to form GeNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent GeNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Al3Ga by Materials Project

Nb12GaAl3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.19 Å. Both Nb–Ga bond lengths are 2.91 Å. Both Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are one shorter (2.61 Å) and eight longer (3.19 Å) Nb–Nb bond lengths. All Nb–Al bond lengths are 2.91 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.60–3.18 Å. All Nb–Al bond lengths are 2.91 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.19 Å. Both Nb–Ga bond lengths are 2.91 Å. Both Nb–Al bond lengths are 2.90 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, one Ga, and three Al atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Nb–Nb bond lengths. The Nb–Ga bond length is 2.91 Å. All Nb–Al bond lengths are 2.91 Å. Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent GaNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent GaNb12 cuboctahedra, and faces with four equivalent AlNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent GaNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Ga3Ge by Materials Project

Nb12Ga3Ge crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Ga atoms. The Nb–Nb bond length is 2.58 Å. There are two shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Ga atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. All Nb–Ga bond lengths are 2.90 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.90 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Ga, and one Ge atom. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. All Nb–Ga bond lengths are 2.90 Å. The Nb–Ge bond length is 2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra, faces with four equivalent GaNb12 cuboctahedra, and faces with four equivalent GeNb12 cuboctahedra. In the second Ga site, Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with two equivalent GeNb12 cuboctahedra, edges with four equivalent GaNb12 cuboctahedra, and faces with eight equivalent GaNb12 cuboctahedra. Ge is bonded to twelve Nb atoms to form GeNb12 cuboctahedra that share edges with two equivalent GaNb12 cuboctahedra, edges with four equivalent GeNb12 cuboctahedra, and faces with eight equivalent GaNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8ZrNb19O36 by Materials Project

Ba8ZrNb19O36 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.93–2.99 Å. Zr2+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. There are eight inequivalent Nb+2.84+ sites. In the first Nb+2.84+ site, Nb+2.84+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Nb–O bond lengths. In the second Nb+2.84+ site, Nb+2.84+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.12–2.14 Å. In the third Nb+2.84+ site, Nb+2.84+ 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.19 Å) Nb–O bond lengths. In the fourth Nb+2.84+ site, Nb+2.84+ 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.19 Å) Nb–O bond lengths. In the fifth Nb+2.84+ site, Nb+2.84+ 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.19 Å) Nb–O bond lengths. In the sixth Nb+2.84+ site, Nb+2.84+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one ZrO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and four longer (2.12 Å) Nb–O bond lengths. In the seventh Nb+2.84+ site, Nb+2.84+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two NbO5 square pyramids, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.12 Å) Nb–O bond lengths. In the eighth Nb+2.84+ site, Nb+2.84+ 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.12 Å) Nb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.84+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.84+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.84+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr2+, and one Nb+2.84+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+2.84+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.84+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.84+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.84+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNb4O8 by Materials Project

CaNb4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share an edgeedge with one CaO8 hexagonal bipyramid and edges with eight NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.59 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 2.29–2.60 Å. In the third Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share an edgeedge with one CaO8 hexagonal bipyramid, edges with six NbO6 octahedra, and edges with two equivalent NbO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. There are eight inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. In the third Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Nb–O bond lengths. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Nb–O bond lengths are 2.06 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two NbO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are a spread of Nb–O bond distances ranging from 2.01–2.22 Å. In the sixth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra, edges with three CaO8 hexagonal bipyramids, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–72°. There are a spread of Nb–O bond distances ranging from 2.03–2.22 Å. In the seventh Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one NbO6 pentagonal pyramid, an edgeedge with one CaO8 hexagonal bipyramid, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nb–O bond distances ranging from 1.98–2.23 Å. In the eighth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one NbO6 pentagonal pyramid, edges with three CaO8 hexagonal bipyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 72°. There are a spread of Nb–O bond distances ranging from 2.00–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Nb+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb+3.50+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Nb+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Nb+3.50+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Nb+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCa2Nb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12InSn3 by Materials Project

Nb12InSn3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent In, and two equivalent Sn atoms. There are one shorter (2.57 Å) and one longer (2.72 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 2.99 Å. Both Nb–Sn bond lengths are 2.98 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Sn atoms. The Nb–Nb bond length is 2.74 Å. There are two shorter (2.97 Å) and two longer (3.00 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, one In, and three Sn atoms. There are one shorter (2.62 Å) and one longer (2.75 Å) Nb–Nb bond lengths. The Nb–In bond length is 3.00 Å. There are two shorter (2.97 Å) and one longer (2.98 Å) Nb–Sn bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent In, and two equivalent Sn atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 3.00 Å. Both Nb–Sn bond lengths are 2.96 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Sn atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Nb–Nb bond lengths. There are two shorter (2.97 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In is bonded to twelve Nb atoms to form InNb12 cuboctahedra that share edges with two equivalent SnNb12 cuboctahedra, edges with four equivalent InNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with two equivalent InNb12 cuboctahedra, edges with four equivalent SnNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. In the second Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra, faces with four equivalent InNb12 cuboctahedra, and faces with four equivalent SnNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Al3In by Materials Project

Nb12InAl3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent In, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.23 Å. Both Nb–In bond lengths are 2.96 Å. Both Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 2-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.61–3.23 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Nb–Al bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.53–3.11 Å. There are two shorter (2.92 Å) and two longer (2.94 Å) Nb–Al bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent In, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.50–3.27 Å. Both Nb–In bond lengths are 2.97 Å. Both Nb–Al bond lengths are 2.89 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, one In, and three Al atoms. There are one shorter (2.56 Å) and one longer (2.70 Å) Nb–Nb bond lengths. The Nb–In bond length is 3.00 Å. There are one shorter (2.87 Å) and two longer (2.92 Å) Nb–Al bond lengths. In is bonded to twelve Nb atoms to form InNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent InNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent InNb12 cuboctahedra, and faces with four equivalent AlNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent InNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Sn3Sb by Materials Project

Nb12Sn3Sb crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Sn, and two equivalent Sb atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.99 Å. Both Nb–Sb bond lengths are 2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Sn atoms. The Nb–Nb bond length is 2.59 Å. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Sn atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Nb–Nb bond lengths. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Sb atoms. There are one shorter (2.63 Å) and one longer (2.71 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.98 Å. Both Nb–Sb bond lengths are 2.97 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Sn, and one Sb atom. There are one shorter (2.61 Å) and one longer (2.71 Å) Nb–Nb bond lengths. There are one shorter (2.97 Å) and two longer (2.99 Å) Nb–Sn bond lengths. The Nb–Sb bond length is 2.96 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra, faces with four equivalent SnNb12 cuboctahedra, and faces with four equivalent SbNb12 cuboctahedra. In the second Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with two equivalent SbNb12 cuboctahedra, edges with four equivalent SnNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. Sb is bonded to twelve Nb atoms to form SbNb12 cuboctahedra that share edges with two equivalent SnNb12 cuboctahedra, edges with four equivalent SbNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Nb9(P2O13)3 by Materials Project

Na4Nb9(P2O13)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.90 Å. There are five inequivalent Nb+4.89+ sites. In the first Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the second Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the third Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. In the fourth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. In the fifth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (1.99 Å) and two longer (2.07 Å) Nb–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–35°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Nb+4.89+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.89+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Nb+4.89+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Nb+4.89+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Nb+4.89+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb+4.89+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Nb+4.89+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.89+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.89+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb+4.89+ atoms.

36 MATERIALS SCIENCE↗