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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2IrO3 by Materials Project

Li2IrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.15 Å) and two longer (2.17 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.15–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.15 Å) and two longer (2.17 Å) Li–O bond lengths. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.10 Å) and four longer (2.18 Å) Li–O bond lengths. There are five inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Ir–O bond lengths are 2.05 Å. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are five shorter (2.05 Å) and one longer (2.06 Å) Ir–O bond lengths. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. All Ir–O bond lengths are 2.05 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8IrO6 by Materials Project

Li8IrO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.34 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent IrO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one IrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Ir–O bond lengths are 2.08 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiIrO2 by Materials Project

LiIrO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.22–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.23–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.14–2.45 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.09 Å) and two longer (2.10 Å) Ir–O bond lengths. In the second Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are three shorter (2.09 Å) and three longer (2.10 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of edge and corner-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of edge and corner-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of edge and corner-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiIrO2 by Materials Project

LiIrO2 is Caswellsilverite 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 to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Li–O bond lengths are 2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.19–2.34 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ir–O bond distances ranging from 2.09–2.11 Å. In the second Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Ir–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of corner and edge-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of corner and edge-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2IrO3 by Materials Project

Li2IrO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fddd 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 two equivalent LiO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.13 Å) and four longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent IrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent IrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.10 Å) and four longer (2.14 Å) Li–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.05 Å) and four longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗