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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3InO3 by Materials Project

Li3InO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three InO6 octahedra, and edges with six LiO4 tetrahedra. All In–O bond lengths are 2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent InO6 octahedra, and edges with six LiO4 tetrahedra. All In–O bond lengths are 2.26 Å. In the third In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent InO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All In–O bond lengths are 2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiInO2 by Materials Project

LiInO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.20 Å) and two longer (2.54 Å) Li–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, edges with four equivalent InO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. All In–O bond lengths are 2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.20 Å) and one longer (2.54 Å) O–Li bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5InO4 by Materials Project

Li5InO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent InO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There is two shorter (1.95 Å) and two longer (2.04 Å) Li–O bond length. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There are two shorter (2.06 Å) and two longer (2.09 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of corner and edge-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 64–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5InO4 by Materials Project

Li5InO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with two equivalent InO4 trigonal pyramids, corners with six LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, corners with two equivalent InO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.30 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, corners with four equivalent InO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with two equivalent InO4 trigonal pyramids, corners with six LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, corners with two equivalent InO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In3+ is bonded to four O2- atoms to form InO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of In–O bond distances ranging from 2.05–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one In3+ atom. In the second O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 53–62°. In the third O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 53–57°. In the fourth O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 53–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiInO2 by Materials Project

LiInO2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Li–O bond distances ranging from 2.19–2.70 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, edges with four equivalent InO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of In–O bond distances ranging from 2.18–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗