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DOE OSTI2020

Materials Data on Li6V5SbO12 by Materials Project

Li6V5SbO12 is Ilmenite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.91–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with five VO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. There are three inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO4 tetrahedra, edges with six VO6 octahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.06–2.15 Å. In the second V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO4 tetrahedra, edges with six equivalent VO6 octahedra, and edges with two equivalent LiO4 tetrahedra. There are four shorter (2.16 Å) and two longer (2.18 Å) V–O bond lengths. In the third V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO4 tetrahedra, edges with three equivalent VO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of V–O bond distances ranging from 2.08–2.13 Å. Sb3- is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six equivalent VO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+4.20+, and one Sb3- atom. In the second O2- site, O2- is bonded to three Li1+ and three V+4.20+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+ and three V+4.20+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+4.20+, and one Sb3- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4V3Sb5O16 by Materials Project

Li4V3Sb5O16 is Hausmannite-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 five VO6 octahedra and corners with seven SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the second 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 SbO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. In the third 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 1.84–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. There are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with four SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.99–2.17 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, and edges with three SbO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.22 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, and edges with three SbO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.16 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.75 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Sb–O bond distances ranging from 2.09–2.62 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four VO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.10 Å. In the fifth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Sb3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Sb3+ atom to form distorted OLiV2Sb tetrahedra that share corners with two equivalent OLiVSb2 tetrahedra and an edgeedge with one OLiV2Sb trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Sb3+ atoms to form distorted OLiVSb2 tetrahedra that share a cornercorner with one OLiVSb2 tetrahedra, a cornercorner with one OLiV2Sb trigonal pyramid, and an edgeedge with one OLiVSb2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Sb3+ atoms to form distorted OLiVSb2 tetrahedra that share a cornercorner with one OLiVSb2 tetrahedra, a cornercorner with one OLiV2Sb trigonal pyramid, and an edgeedge with one OLiVSb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Sb3+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with three OLiVSb2 tetrahedra and an edgeedge with one OLiV2Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Sb3+ atoms to form distorted corner-sharing OLiVSb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.33+, and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, and two Sb3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li6V3Sb3O16 by Materials Project

Li6V3Sb3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Li–O bond distances ranging from 2.15–2.48 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four SbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. In the third 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 1.81–2.03 Å. In the fourth 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 1.82–1.96 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.16–2.48 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four VO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 2.02–2.15 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Sb+3.67+ atoms to form distorted OLi2Sb2 tetrahedra that share corners with two OLi2VSb tetrahedra, corners with four OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Sb+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share corners with two OLi2Sb2 tetrahedra, corners with five OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share corners with two OLi2Sb2 tetrahedra, corners with five OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. The O–Sb bond length is 1.98 Å. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Sb+3.67+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with six OLi2Sb2 tetrahedra and corners with two equivalent OLiV2Sb trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share a cornercorner with one OLi2V2 tetrahedra, corners with three OLi2V2 trigonal pyramids, an edgeedge with one OLi2V2 tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb+3.67+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with three OLi2Sb2 tetrahedra, corners with two equivalent OLi2V2 trigonal pyramids, and edges with two OLi2V2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb trigonal pyramids that share corners with six OLi2Sb2 tetrahedra, a cornercorner with one OLi2VSb trigonal pyramid, and an edgeedge with one OLi2VSb trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted OLi2V2 tetrahedra that share a cornercorner with one OLi2VSb tetrahedra, corners with four OLi2V2 trigonal pyramids, an edgeedge with one OLi2VSb tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the sixteenth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb trigonal pyramids that share corners with six OLi2Sb2 tetrahedra, a cornercorner with one OLi2VSb trigonal pyramid, and an edgeedge with one OLi2VSb trigonal pyramid. The O–Sb bond length is 1.99 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4V5Sb3O16 by Materials Project

Li4V5Sb3O16 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 SbO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are three shorter (2.06 Å) and one longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.07 Å. In the third 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 1.81–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SbO6 octahedra and corners with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 2.02–2.25 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of V–O bond distances ranging from 2.01–2.30 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 2.06–2.09 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Sb–O bond distances ranging from 2.20–2.28 Å. In the second Sb1+ site, Sb1+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the third Sb1+ site, Sb1+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Sb1+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sb1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Sb1+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb1+ atom to form distorted OLiV2Sb tetrahedra that share corners with two equivalent OLiV3 tetrahedra, corners with five OLiV2Sb trigonal pyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb1+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two V5+, and one Sb1+ atom to form a mixture of distorted edge and corner-sharing OLiV2Sb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb1+ atom to form distorted OLiV2Sb trigonal pyramids that share a cornercorner with one OLiV2Sb tetrahedra, corners with two OLiV3 trigonal pyramids, and an edgeedge with one OLiV2Sb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Sb1+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three V5+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, two V5+, and one Sb1+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with three OLiV2Sb tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, an edgeedge with one OLiV3 tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb1+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb1+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with four OLiV2Sb tetrahedra, corners with three OLiV2Sb trigonal pyramids, an edgeedge with one OLiV3 tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb1+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three V5+ atoms to form distorted OLiV3 tetrahedra that share corners with two equivalent OLiV2Sb tetrahedra, corners with three OLiV3 trigonal pyramids, and edges with two OLiV2Sb trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3SbO8 by Materials Project

Li2V3SbO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. All Li–O bond lengths are 2.05 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. Sb1- is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent VO6 octahedra. All Sb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Sb1- atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent V5+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li6V5SbO12 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li6V5SbO12 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3V3SbO8 by Materials Project

Li3V3SbO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.19–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.16 Å) and four longer (2.18 Å) Li–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of V–O bond distances ranging from 2.05–2.16 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.15 Å) and four longer (2.17 Å) V–O bond lengths. Sb2- is bonded to six O2- atoms to form SbO6 octahedra that share edges with six LiO6 octahedra and edges with six VO6 octahedra. All Sb–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V5+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve OLi2V2Sb square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two V5+, and one Sb2- atom to form OLi2V2Sb square pyramids that share corners with nine OLi2V2Sb square pyramids, edges with four equivalent OLi3V3 octahedra, and edges with four OLi2V2Sb square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent V5+, and one Sb2- atom to form OLi2V2Sb square pyramids that share corners with nine OLi2V2Sb square pyramids, edges with four equivalent OLi3V3 octahedra, and edges with four equivalent OLi2V2Sb square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3SbO8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3SbO8 by Materials Project

36 MATERIALS SCIENCE↗