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Materials Data on Ba9Nb10O30 by Materials Project

Ba9Nb10O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.95 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.95 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.93 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. There are five inequivalent Nb+4.20+ sites. In the first Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the second Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the third Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.03–2.10 Å. In the fourth Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.03–2.11 Å. In the fifth Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.06 Å) and four longer (2.07 Å) Nb–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.20+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12I21Br by Materials Project

Nb12I21Br crystallizes in the orthorhombic Pcc2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the second Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are two shorter (2.88 Å) and two longer (2.90 Å) Nb–I bond lengths. The Nb–Br bond length is 2.86 Å. In the third Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.02 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.99 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.02 Å. There are eleven inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the seventh I site, I is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eleventh I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. Br is bonded in a bent 150 degrees geometry to two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Nb5O16 by Materials Project

Sr5Nb5O16 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.74 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. There are five inequivalent Nb+4.40+ sites. In the first Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.87–2.27 Å. In the second Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the third Nb+4.40+ site, Nb+4.40+ 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 1–20°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the fourth Nb+4.40+ site, Nb+4.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.15 Å. In the fifth Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Nb–O bond distances ranging from 1.97–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Nb+4.40+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one Nb+4.40+ atom to form corner-sharing OSr3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.40+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.40+ atoms. In the tenth O2- site, O2- is bonded to three equivalent Sr2+ and one Nb+4.40+ atom to form corner-sharing OSr3Nb tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Nb+4.40+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two equivalent Nb+4.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Nb+4.40+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb+4.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two equivalent Nb+4.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Nb5O16 by Materials Project

Li4Ti3Nb5O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TiO6 octahedra and corners with eight NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Li–O bond distances ranging from 1.82–1.92 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with four NbO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.82–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 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 four LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, edges with five NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 2.01–2.16 Å. There are five inequivalent Nb+3.20+ sites. In the first Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Nb–O bond distances ranging from 1.96–2.19 Å. In the second Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 2.06–2.12 Å. In the third Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Nb–O bond distances ranging from 2.08–2.35 Å. In the fourth Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Nb–O bond distances ranging from 2.10–2.32 Å. In the fifth Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 2.06–2.12 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Nb+3.20+ atom to form distorted OLiTi2Nb tetrahedra that share corners with four OLiTi2Nb tetrahedra and edges with two OLiTiNb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+3.20+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Nb+3.20+ atom to form distorted corner-sharing OLiTi2Nb tetrahedra. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Nb+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. The O–Nb bond length is 2.26 Å. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNb2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+3.20+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.20+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb+3.20+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb5V3O16 by Materials Project

Li4Nb5V3O16 is Spinel-derived structured and 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 to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with eight NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with five NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 1.85–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two VO6 octahedra, corners with four NbO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.84–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five VO6 octahedra and corners with seven NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. There are five inequivalent Nb+4.40+ sites. In the first Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Nb–O bond distances ranging from 1.97–2.22 Å. In the second Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 1.99–2.17 Å. In the third Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Nb–O bond distances ranging from 1.92–2.20 Å. In the fourth Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Nb–O bond distances ranging from 2.03–2.25 Å. In the fifth Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Nb–O bond distances ranging from 2.03–2.25 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 2.07–2.19 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 2.07–2.19 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–O bond distances ranging from 2.04–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb+4.40+, and two V2+ atoms to form distorted corner-sharing OLiNbV2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb+4.40+, and two V2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb+4.40+, and two V2+ atoms to form distorted corner-sharing OLiNbV2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Nb+4.40+, and one V2+ atom to form distorted corner-sharing OLiNb2V tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb+4.40+, and two V2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+4.40+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, two Nb+4.40+, and one V2+ atom to form a mixture of distorted edge and corner-sharing OLiNb2V tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Nb+4.40+, and one V2+ atom to form a mixture of distorted edge and corner-sharing OLiNb2V tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+4.40+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb20N17 by Materials Project

Nb20N17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Nb+2.55+ sites. In the first Nb+2.55+ site, Nb+2.55+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Nb–N bond lengths. In the second Nb+2.55+ site, Nb+2.55+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with seven NbN5 square pyramids, edges with four NbN6 octahedra, and edges with four NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.20–2.30 Å. In the third Nb+2.55+ site, Nb+2.55+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with eight NbN5 square pyramids, edges with three NbN6 octahedra, and edges with five NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.21–2.31 Å. In the fourth Nb+2.55+ site, Nb+2.55+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN6 octahedra, corners with four equivalent NbN5 square pyramids, an edgeedge with one NbN6 octahedra, and edges with five NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–N bond distances ranging from 2.21–2.28 Å. In the fifth Nb+2.55+ site, Nb+2.55+ is bonded to six N3- atoms to form NbN6 octahedra that share a cornercorner with one NbN6 octahedra, corners with five NbN5 square pyramids, an edgeedge with one NbN6 octahedra, and edges with nine NbN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.22 Å) and one longer (2.27 Å) Nb–N bond lengths. In the sixth Nb+2.55+ site, Nb+2.55+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with three NbN6 octahedra, corners with four NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with six NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.22 Å) and one longer (2.24 Å) Nb–N bond lengths. In the seventh Nb+2.55+ site, Nb+2.55+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with two equivalent NbN6 octahedra, corners with five NbN5 square pyramids, edges with two NbN6 octahedra, and edges with six NbN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–N bond distances ranging from 2.20–2.30 Å. In the eighth Nb+2.55+ site, Nb+2.55+ is bonded to six N3- atoms to form NbN6 octahedra that share a cornercorner with one NbN6 octahedra, corners with five NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with ten NbN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–N bond distances ranging from 2.21–2.26 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Ge7 by Materials Project

Nb10Ge7 crystallizes in the trigonal P-3m1 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 equivalent Nb and six Ge atoms. Both Nb–Nb bond lengths are 3.01 Å. There are a spread of Nb–Ge bond distances ranging from 2.62–2.94 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.66–3.00 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and two equivalent Ge atoms. Both Nb–Nb bond lengths are 3.13 Å. There are one shorter (2.42 Å) and one longer (2.60 Å) Nb–Ge bond lengths. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to two equivalent Nb and four Ge atoms. Both Nb–Nb bond lengths are 2.79 Å. There are two shorter (2.73 Å) and two longer (2.75 Å) Nb–Ge bond lengths. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to six Nb and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.73–3.44 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Nb and one Ge atom. The Ge–Ge bond length is 2.32 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Nb and three equivalent Ge atoms. In the fourth Ge site, Ge is bonded in an octahedral geometry to six equivalent Nb atoms. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to seven Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nb14O23 by Materials Project

Ba4Nb14O23 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five equivalent BaO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.88–3.03 Å. There are seven inequivalent Nb+2.71+ sites. In the first Nb+2.71+ site, Nb+2.71+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.02–2.10 Å. In the second Nb+2.71+ site, Nb+2.71+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.11–2.19 Å. In the third Nb+2.71+ site, Nb+2.71+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.10–2.21 Å. In the fourth Nb+2.71+ site, Nb+2.71+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.09–2.23 Å. In the fifth Nb+2.71+ site, Nb+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (2.11 Å) and one longer (2.18 Å) Nb–O bond lengths. In the sixth Nb+2.71+ site, Nb+2.71+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.14 Å) Nb–O bond lengths. In the seventh Nb+2.71+ site, Nb+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.15 Å) Nb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.71+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.71+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms. In the eighth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.71+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Te8I7O by Materials Project

Nb3Te8OI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded in a distorted single-bond geometry to four Te+0.50-, one O2-, and two I1- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.98 Å. The Nb–O bond length is 1.98 Å. There are one shorter (2.77 Å) and one longer (2.87 Å) Nb–I bond lengths. In the second Nb+4.33+ site, Nb+4.33+ is bonded in a 1-coordinate geometry to four Te+0.50-, one O2-, and two I1- atoms. There are one shorter (2.89 Å) and three longer (2.90 Å) Nb–Te bond lengths. The Nb–O bond length is 2.17 Å. There are one shorter (2.78 Å) and one longer (2.85 Å) Nb–I bond lengths. In the third Nb+4.33+ site, Nb+4.33+ is bonded in a distorted single-bond geometry to four Te+0.50-, one O2-, and two I1- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.99 Å. The Nb–O bond length is 1.97 Å. There are one shorter (2.77 Å) and one longer (2.89 Å) Nb–I bond lengths. There are eight inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and five I1- atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Te–Te bond lengths. The Te–O bond length is 3.45 Å. There are a spread of Te–I bond distances ranging from 3.63–4.28 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, three Te+0.50-, one O2-, and four I1- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.66 Å. The Te–O bond length is 3.45 Å. There are a spread of Te–I bond distances ranging from 3.31–4.50 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and four I1- atoms. The Te–O bond length is 3.46 Å. There are a spread of Te–I bond distances ranging from 3.41–4.21 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 6-coordinate geometry to two Nb+4.33+ atoms. In the fifth Te+0.50- site, Te+0.50- is bonded in a 12-coordinate geometry to two Nb+4.33+, one Te+0.50-, and one I1- atom. The Te–I bond length is 3.61 Å. In the sixth Te+0.50- site, Te+0.50- is bonded in a 9-coordinate geometry to two Nb+4.33+ atoms. In the seventh Te+0.50- site, Te+0.50- is bonded in a 7-coordinate geometry to two Nb+4.33+ and one I1- atom. The Te–I bond length is 3.65 Å. In the eighth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and five I1- atoms. The Te–O bond length is 3.43 Å. There are a spread of Te–I bond distances ranging from 3.50–4.56 Å. O2- is bonded in a T-shaped geometry to three Nb+4.33+ and four Te+0.50- atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and one Te+0.50- atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Te+0.50- atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and four Te+0.50- atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and four Te+0.50- atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and two Te+0.50- atoms. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and one Te+0.50- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and two Te+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Nb12O24 by Materials Project

Li7Nb12O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. There are six inequivalent Nb+3.42+ sites. In the first Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the second Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Nb–O bond distances ranging from 2.13–2.16 Å. In the third Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. In the fourth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the fifth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the sixth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb5Cr3O16 by Materials Project

Li4Nb5Cr3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight NbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.01–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with five NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.86–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with four NbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Li–O bond distances ranging from 1.86–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with five NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.86–2.11 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. There are five inequivalent Nb+3.80+ sites. In the first Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Nb–O bond distances ranging from 1.93–2.26 Å. In the second Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. In the third Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. In the fourth Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Nb–O bond distances ranging from 1.97–2.26 Å. In the fifth Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 2.03–2.22 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 2.03–2.22 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with five NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.99–2.27 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+3.80+, and one Cr3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb+3.80+, and two Cr3+ atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent OLiNbCr2 tetrahedra, corners with two equivalent OLiNb2Cr trigonal pyramids, and edges with two equivalent OLiNb2Cr trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb+3.80+, and two Cr3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb+3.80+, and two Cr3+ atoms to form OLiNbCr2 tetrahedra that share corners with two equivalent OLiNbCr2 tetrahedra and corners with four equivalent OLiNb2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb+3.80+, and one Cr3+ atom to form distorted corner-sharing OLiNb2Cr tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Nb+3.80+, and one Cr3+ atom to form distorted OLiNb2Cr trigonal pyramids that share corners with three OLiNbCr2 tetrahedra, a cornercorner with one OLiNb2Cr trigonal pyramid, an edgeedge with one OLiNbCr2 tetrahedra, and an edgeedge with one OLiNb2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb+3.80+, and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.80+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Nb+3.80+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OLiNb2Cr tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two Nb+3.80+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OLiNb2Cr tetrahedra. The O–Nb bond length is 1.97 Å. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb+3.80+, and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+3.80+, and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+3.80+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCo3 by Materials Project

NbCo3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.84 Å) and three longer (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to one Nb and fifteen Co atoms. The Nb–Nb bond length is 2.94 Å. There are a spread of Nb–Co bond distances ranging from 2.68–2.90 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to five Nb and seven Co atoms to form distorted CoNb5Co7 cuboctahedra that share corners with eighteen CoNb5Co7 cuboctahedra, edges with six CoNb2Co10 cuboctahedra, and faces with eighteen CoNb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.31–2.81 Å. In the second Co site, Co is bonded to two equivalent Nb and ten Co atoms to form distorted CoNb2Co10 cuboctahedra that share corners with eighteen CoNb5Co7 cuboctahedra, edges with six CoNb2Co10 cuboctahedra, and faces with eighteen CoNb5Co7 cuboctahedra. There are six shorter (2.37 Å) and four longer (2.72 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. There are four shorter (2.37 Å) and two longer (2.40 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three equivalent Nb and nine Co atoms to form distorted CoNb3Co9 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb3Co9 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. All Co–Co bond lengths are 2.79 Å. In the fifth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. In the sixth Co site, Co is bonded in a 3-coordinate geometry to three equivalent Nb and thirteen Co atoms. All Co–Nb bond lengths are 2.90 Å. The Co–Co bond length is 2.70 Å. In the seventh Co site, Co is bonded in a 3-coordinate geometry to three equivalent Nb and thirteen Co atoms. There are three shorter (2.79 Å) and three longer (2.81 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6I11 by Materials Project

Nb6I11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the second Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the third Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.99 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–3.00 Å. There are eleven inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a bent 150 degrees geometry to two Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb16N9 by Materials Project

Nb16N9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a linear geometry to two N atoms. Both Nb–N bond lengths are 2.22 Å. In the second Nb site, Nb is bonded to five N atoms to form corner-sharing NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.16–2.18 Å. In the third Nb site, Nb is bonded in a linear geometry to two N atoms. Both Nb–N bond lengths are 2.21 Å. In the fourth Nb site, Nb is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.16 Å) and two longer (2.19 Å) Nb–N bond lengths. In the fifth Nb site, Nb is bonded in a T-shaped geometry to three N atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) Nb–N bond lengths. In the sixth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four N atoms. There are a spread of Nb–N bond distances ranging from 2.16–2.19 Å. In the seventh Nb site, Nb is bonded in a square co-planar geometry to four N atoms. All Nb–N bond lengths are 2.18 Å. In the eighth Nb site, Nb is bonded in a T-shaped geometry to three N atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) Nb–N bond lengths. There are five inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth N site, N is bonded to six Nb atoms to form edge-sharing NNb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8LiNb7O24 by Materials Project

LiBa8Nb7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with four BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.35 Å) Li–O bond lengths. There are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven NbO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.87–3.01 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with five NbO6 octahedra. There are nine shorter (2.97 Å) and three longer (3.04 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven NbO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.83–3.09 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.97 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–2.97 Å. In the seventh 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 2.82–3.30 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ba–O bond distances ranging from 2.75–3.12 Å. There are seven inequivalent Nb+4.43+ sites. In the first Nb+4.43+ site, Nb+4.43+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.05 Å) and three longer (2.07 Å) Nb–O bond lengths. In the second Nb+4.43+ site, Nb+4.43+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.07 Å) and three longer (2.10 Å) Nb–O bond lengths. In the third Nb+4.43+ site, Nb+4.43+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.07 Å) and three longer (2.11 Å) Nb–O bond lengths. In the fourth Nb+4.43+ site, Nb+4.43+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.92 Å) and three longer (2.18 Å) Nb–O bond lengths. In the fifth Nb+4.43+ site, Nb+4.43+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (1.93 Å) and three longer (2.18 Å) Nb–O bond lengths. In the sixth Nb+4.43+ site, Nb+4.43+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.01 Å) and three longer (2.09 Å) Nb–O bond lengths. In the seventh Nb+4.43+ site, Nb+4.43+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.06 Å) and three longer (2.07 Å) Nb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.43+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.43+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.43+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb+4.43+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Nb+4.43+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Nb+4.43+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.43+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Nb7O24 by Materials Project

Ba8Nb7O24 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven NbO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.88–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.09 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 2.68–3.23 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven NbO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.84–3.07 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.01 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.98 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (3.02 Å) Ba–O bond lengths. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. There are seven inequivalent Nb+4.57+ sites. In the first Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are three shorter (2.01 Å) and three longer (2.11 Å) Nb–O bond lengths. In the second Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with six BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.05 Å) and three longer (2.11 Å) Nb–O bond lengths. In the third Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.07 Å) and three longer (2.11 Å) Nb–O bond lengths. In the fourth Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.88 Å) and three longer (2.29 Å) Nb–O bond lengths. In the fifth Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (1.88 Å) and three longer (2.25 Å) Nb–O bond lengths. In the sixth Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are three shorter (1.96 Å) and three longer (2.12 Å) Nb–O bond lengths. In the seventh Nb+4.57+ site, Nb+4.57+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–O bond lengths are 2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Nb+4.57+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.57+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.57+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6I11 by Materials Project

Nb6I11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the second Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.02 Å. In the third Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.03 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.05 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–3.00 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. There are eleven inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a bent 150 degrees geometry to two Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 1-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5H50C12(NO7)3 by Materials Project

Nb5H2O15(N(CH3)4)3(H2O)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six tetramethylammonium molecules, twelve water molecules, and one Nb5H2O15 cluster. In the Nb5H2O15 cluster, there are five inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted edge-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.87–2.25 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.47 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.47 Å. In the fourth 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 1.78–2.61 Å. In the fifth 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 1.79–2.61 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. 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 distorted single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a distorted linear geometry to one Nb and one H 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 bent 120 degrees geometry to two Nb atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the fourteenth O site, O is bonded to six Nb atoms to form distorted edge-sharing ONb6 octahedra. In the fifteenth O site, O is bonded in a water-like geometry to two H atoms.

36 MATERIALS SCIENCE↗