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Materials Data on Nb3Tl3O10 by Materials Project

Nb3Tl3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Nb–O bond distances ranging from 1.99–2.07 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 2.00–2.05 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–43°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are twelve inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.63–2.91 Å. In the second Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.62–2.91 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.18–2.75 Å. In the fourth Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.18–2.77 Å. In the fifth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.62–2.91 Å. In the sixth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.65–2.90 Å. In the seventh Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.61–2.90 Å. In the eighth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.65–2.93 Å. In the ninth Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.18–2.75 Å. In the tenth Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.17–2.76 Å. In the eleventh Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.63–2.93 Å. In the twelfth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.62–2.91 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the second O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirty-first O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Nb6NiO18 by Materials Project

Li2Nb6NiO18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.51 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.52 Å. There are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.29 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Nb–O bond distances ranging from 1.84–2.17 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Nb–O bond distances ranging from 1.82–2.22 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six NbO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Nb–O bond distances ranging from 1.84–2.17 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Nb–O bond distances ranging from 1.84–2.21 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five NbO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of Nb–O bond distances ranging from 1.84–2.27 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Nb–O bond distances ranging from 1.85–2.33 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NbO6 octahedra and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ni–O bond distances ranging from 1.84–1.98 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NbO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ni–O bond distances ranging from 1.85–1.97 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Ni4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Ni4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Ni4+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Ni4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Ni4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Ni4+ atom. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Ni4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Ni4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Ni4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Ni4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Ni4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Ni4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa2Nb3O10 by Materials Project

LiCa2Nb3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.66 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.74 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.80 Å. In the fifth 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 2.46–2.74 Å. In the sixth 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 2.42–2.80 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.70 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.70 Å. There are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.42 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.42 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.42 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 1.79–2.42 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the tenth 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 1.81–2.43 Å. In the eleventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. In the twelfth 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 1.81–2.43 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Ca2+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Ca2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ca2+, and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ca2+, and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the fortieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nb6O11 by Materials Project

Na3Nb6O11 crystallizes in the monoclinic C2/m 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 four shorter (2.34 Å) and two longer (2.35 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with nine NbO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.34 Å. There are two inequivalent Nb+3.17+ sites. In the first Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent NaO4 tetrahedra, and edges with two NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.19 Å. In the second Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent NaO4 tetrahedra, and edges with two equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.02–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Nb+3.17+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Nb+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two equivalent Nb+3.17+ atoms. In the fifth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiNb6(PO8)3 by Materials Project

K2LiNb6(PO8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.55 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.54 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.55 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.55 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. There are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ 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 5–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.11 Å. In the second Nb5+ site, Nb5+ 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 5–36°. There are a spread of Nb–O bond distances ranging from 1.88–2.11 Å. In the third Nb5+ site, Nb5+ 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 4–37°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. In the fourth Nb5+ site, Nb5+ 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 5–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.12 Å. In the fifth Nb5+ site, Nb5+ 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 5–37°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the sixth Nb5+ site, Nb5+ 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 4–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.14 Å. In the seventh Nb5+ site, Nb5+ 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 5–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the eighth Nb5+ site, Nb5+ 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 5–37°. There are a spread of Nb–O bond distances ranging from 1.87–2.14 Å. In the ninth Nb5+ site, Nb5+ 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 5–37°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. In the tenth Nb5+ site, Nb5+ 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 5–37°. There are a spread of Nb–O bond distances ranging from 1.89–2.11 Å. In the eleventh Nb5+ site, Nb5+ 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 5–37°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. In the twelfth Nb5+ site, Nb5+ 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 5–35°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. There are six 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 36–42°. There is three shorter (1.55 Å) and one longer (1.56 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 37–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 38–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth 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 37–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth 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 38–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth 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 37–42°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Nb5+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the forty-sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Nb5O15 by Materials Project

Ba3Nb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Nb–O bond distances ranging from 2.00–2.10 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Nb+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Ru by Materials Project

Nb3Ru is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Nb and four equivalent Ru atoms to form a mixture of distorted corner, edge, and face-sharing NbNb4Ru4 tetrahedra. All Nb–Nb bond lengths are 2.81 Å. All Nb–Ru bond lengths are 2.81 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to eight equivalent Nb and six equivalent Ru atoms. All Nb–Ru bond lengths are 3.24 Å. Ru is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Ni by Materials Project

Nb3Ni is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to eight equivalent Nb and six equivalent Ni atoms. All Nb–Nb bond lengths are 2.78 Å. All Nb–Ni bond lengths are 3.21 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Ni atoms. All Nb–Ni bond lengths are 2.78 Å. Ni is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Cr by Materials Project

Nb3Cr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Cr atoms. All Nb–Nb bond lengths are 2.79 Å. All Nb–Cr bond lengths are 2.79 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Nb and six equivalent Cr atoms. All Nb–Cr bond lengths are 3.22 Å. Cr is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(NbS2)3 by Materials Project

Na2(NbS2)3 crystallizes in the trigonal R32 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 S2- atoms. There are three shorter (2.86 Å) and three longer (2.87 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.86 Å) and three longer (2.87 Å) Na–S bond lengths. There are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of edge, corner, and face-sharing SNa2Nb3 square pyramids. In the second S2- site, S2- is bonded to two Na1+ and three Nb+3.33+ atoms to form a mixture of distorted edge, corner, and face-sharing SNa2Nb3 trigonal bipyramids.

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DOE OSTI2020

Materials Data on Nb3Re3B4 by Materials Project

Nb3Re3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 1-coordinate geometry to two equivalent Re and four B atoms. Both Nb–Re bond lengths are 2.71 Å. There are a spread of Nb–B bond distances ranging from 2.36–2.78 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six B atoms. There are two shorter (2.40 Å) and four longer (2.44 Å) Nb–B bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Re–B bond lengths are 2.22 Å. In the second Re site, Re is bonded in a 6-coordinate geometry to six B atoms. There are a spread of Re–B bond distances ranging from 2.27–2.33 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Nb, four equivalent Re, and one B atom. The B–B bond length is 1.85 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Nb, four equivalent Re, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to four Nb, four Re, and one B atom. The B–B bond length is 1.99 Å.

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DOE OSTI2020

Materials Data on RbNb4Br11 by Materials Project

RbNb4Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.73–4.11 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form a mixture of distorted face and edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.58–2.81 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.65–2.78 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to one Rb1+ and two equivalent Nb+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one Rb1+ and two equivalent Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Cu by Materials Project

CuNb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Cu atoms. All Nb–Nb bond lengths are 2.80 Å. All Nb–Cu bond lengths are 2.80 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to eight equivalent Nb and six equivalent Cu atoms. All Nb–Cu bond lengths are 3.24 Å. Cu is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbO3 by Materials Project

NbO3 is alpha Rhenium trioxide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.99 Å) and five longer (2.00 Å) Nb–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the third O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Nb atoms. Both O–Nb bond lengths are 1.99 Å. In the sixth O site, O is bonded in a linear geometry to two equivalent Nb atoms. Both O–Nb bond lengths are 2.00 Å. In the seventh O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3CoSe6 by Materials Project

Nb3CoSe6 is Ilmenite-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent CoSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.61 Å) and three longer (2.64 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent CoSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.62 Å) and three longer (2.64 Å) Nb–Se bond lengths. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six CoSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.61 Å) and three longer (2.62 Å) Nb–Se bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Co–Se bond lengths are 2.49 Å. In the second Co2+ site, Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Co–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LaNb5O15 by Materials Project

Ba2LaNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.29 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.74 Å) La–O bond lengths. There are two inequivalent Nb+4.60+ sites. In the first Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the second Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb+4.60+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb+4.60+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb+4.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one La3+, and two equivalent Nb+4.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Nb+4.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Ni(B2Ru5)2 by Materials Project

Nb5Ni(Ru5B2)2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to ten Ru and three equivalent B atoms. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.64–2.95 Å. In the second Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.64 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. B is bonded in a 6-coordinate geometry to three equivalent Nb and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Nb3Ge4 by Materials Project

Sc2Nb3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Sc–Nb bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.59–2.80 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four equivalent Sc and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.60–2.94 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.72–3.00 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six Nb, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc, five Nb, and one Ge atom. The Ge–Ge bond length is 2.82 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Nb, and one Ge atom.

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