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DOE OSTI2020

Materials Data on SrLi2Nb2O7 by Materials Project

Li2SrNb2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.13 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Sr2+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLi2Nb2O7 by Materials Project

Li2SrNb2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.66 Å) Li–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.84 Å) Sr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Sr2+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLi4Nb trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Li2Nb4O13 by Materials Project

Li2Sr2Nb4O13 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.08 Å) and two longer (2.65 Å) Li–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.83 Å. There are two 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 and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Sr2+, and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Li2Nb3O10 by Materials Project

Li2Sr2Nb3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.68 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–3.04 Å. There are two 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 corners with six NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Nb+4.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Sr2+, and two equivalent Nb+4.67+ atoms to form a mixture of distorted corner and edge-sharing OSr2LiNb2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four equivalent Li1+ and one Nb+4.67+ atom to form a mixture of distorted corner and edge-sharing OLi4Nb trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Li2Nb4O13 by Materials Project

Li2Sr3Nb4O13 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.69 Å) Li–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.86 Å) and four longer (2.87 Å) Sr–O bond lengths. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Nb+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb+4.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Li1+ and one Nb+4.50+ atom to form a mixture of distorted corner and edge-sharing OLi4Nb trigonal bipyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Sr2+, and two equivalent Nb+4.50+ atoms to form a mixture of distorted corner and edge-sharing OSr2LiNb2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.50+ atoms. All O–Sr bond lengths are 2.87 Å. Both O–Nb bond lengths are 2.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiNb3O10 by Materials Project

LiSr2Nb3O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.09 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.16 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 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 1.80–2.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Li4Nb6O20 by Materials Project

Li4Sr3Nb6O20 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 2.06–2.73 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 2.06–2.74 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 2.06–2.74 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 2.06–2.73 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.07 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.97 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nb–O bond distances ranging from 1.90–2.11 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nb–O bond distances ranging from 1.90–2.11 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sr2+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sr2+, and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sr2+, and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sr2+, and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LiNbO6 by Materials Project

Sr3LiNbO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.33 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.91 Å. Nb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Sr2+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Li4Nb6O20 by Materials Project

Li4Sr3Nb6O20 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.74 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.83 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.83 Å) Sr–O bond lengths. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.89–2.12 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.89–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sr2+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the fourth O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the fifth O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Li6Nb2O11 by Materials Project

Li6Sr3Nb2O11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent NbO5 trigonal bipyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one NbO5 trigonal bipyramid, edges with two equivalent NbO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are three shorter (2.12 Å) and two longer (2.23 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent NbO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Li–O bond distances ranging from 1.83–2.06 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.88–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are two shorter (2.02 Å) and four longer (2.05 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Sr2+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, three Sr2+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sr2+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗