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DOE OSTI2020

Materials Data on Fe2(PdAu)3 by Materials Project

Fe2(PdAu)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Fe is bonded to six Pd and six Au atoms to form FePd6Au6 cuboctahedra that share corners with twelve equivalent FePd6Au6 cuboctahedra, edges with twelve PdFe4Pd4Au4 cuboctahedra, edges with twelve AuFe4Pd6Au2 cuboctahedra, faces with six equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with six AuFe4Pd6Au2 cuboctahedra. There are four shorter (2.74 Å) and two longer (2.83 Å) Fe–Pd bond lengths. There are four shorter (2.82 Å) and two longer (2.83 Å) Fe–Au bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted PdFe4Pd4Au4 cuboctahedra that share corners with four equivalent PdFe4Pd4Au4 cuboctahedra, corners with eight equivalent AuFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Au8 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six AuFe4Pd6Au2 cuboctahedra, and faces with eight PdFe4Pd4Au4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Au bond lengths are 2.77 Å. In the second Pd site, Pd is bonded to four equivalent Fe and eight Au atoms to form PdFe4Au8 cuboctahedra that share corners with twelve PdFe4Au8 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Au8 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.82 Å) Pd–Au bond lengths. In the third Pd site, Pd is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted PdFe4Pd4Au4 cuboctahedra that share corners with twelve PdFe4Au8 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with sixteen AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with four equivalent AuFe4Pd6Au2 cuboctahedra, and faces with ten PdFe4Pd4Au4 cuboctahedra. All Pd–Au bond lengths are 2.77 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Fe, six Pd, and two equivalent Au atoms to form distorted AuFe4Pd6Au2 cuboctahedra that share corners with twelve equivalent AuFe4Pd6Au2 cuboctahedra, edges with four equivalent AuFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with twelve PdFe4Pd4Au4 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra. Both Au–Au bond lengths are 2.80 Å. In the second Au site, Au is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted AuFe4Pd4Au4 cuboctahedra that share corners with four equivalent AuFe4Pd4Au4 cuboctahedra, corners with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6FeSi by Materials Project

Mg6FeSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Si atoms to form distorted MgMg8Fe2Si2 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with four equivalent SiMg10Fe2 cuboctahedra, corners with ten equivalent MgMg8Fe2Si2 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with fourteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.05 Å. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Fe bond lengths. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Si atoms to form distorted MgMg8Fe2Si2 cuboctahedra that share corners with eighteen MgMg8Fe2Si2 cuboctahedra, edges with four equivalent FeMg10Si2 cuboctahedra, edges with four equivalent SiMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.14 Å. Both Mg–Fe bond lengths are 2.96 Å. Both Mg–Si bond lengths are 2.99 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with eighteen MgMg8Fe2Si2 cuboctahedra, edges with four equivalent FeMg10Si2 cuboctahedra, edges with fourteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with six equivalent SiMg10Fe2 cuboctahedra, and faces with twelve MgMg8Fe2Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. Both Mg–Fe bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with eighteen MgMg8Fe2Si2 cuboctahedra, edges with four equivalent SiMg10Fe2 cuboctahedra, edges with fourteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, faces with six equivalent FeMg10Si2 cuboctahedra, and faces with twelve MgMg8Fe2Si2 cuboctahedra. Both Mg–Si bond lengths are 2.95 Å. Fe is bonded to ten Mg and two equivalent Si atoms to form FeMg10Si2 cuboctahedra that share corners with four equivalent SiMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Si2 cuboctahedra, corners with eight equivalent MgMg8Fe2Si2 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with sixteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra. Both Fe–Si bond lengths are 3.04 Å. Si is bonded to ten Mg and two equivalent Fe atoms to form SiMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with six equivalent SiMg10Fe2 cuboctahedra, corners with eight equivalent MgMg8Fe2Si2 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with sixteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(InSn)3 by Materials Project

U2(InSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six In and six Sn atoms to form UIn6Sn6 cuboctahedra that share corners with twelve equivalent UIn6Sn6 cuboctahedra, edges with twelve InU4In2Sn6 cuboctahedra, edges with twelve SnU4In4Sn4 cuboctahedra, faces with six equivalent UIn6Sn6 cuboctahedra, faces with six InU4In2Sn6 cuboctahedra, and faces with six SnU4In4Sn4 cuboctahedra. All U–In bond lengths are 3.32 Å. There are a spread of U–Sn bond distances ranging from 3.22–3.29 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent U, two equivalent In, and six Sn atoms to form InU4In2Sn6 cuboctahedra that share corners with twelve equivalent InU4In2Sn6 cuboctahedra, edges with four equivalent InU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with twelve SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In4Sn4 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.24 Å. There are four shorter (3.27 Å) and two longer (3.30 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form InU4In4Sn4 cuboctahedra that share corners with four equivalent InU4In4Sn4 cuboctahedra, corners with eight equivalent SnU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In4Sn4 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form distorted SnU4In4Sn4 cuboctahedra that share corners with four equivalent SnU4In4Sn4 cuboctahedra, corners with eight equivalent InU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In8 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six InU4In2Sn6 cuboctahedra, and faces with eight SnU4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to four equivalent U and eight In atoms to form SnU4In8 cuboctahedra that share corners with twelve SnU4In8 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In8 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form distorted SnU4In4Sn4 cuboctahedra that share corners with twelve SnU4In8 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with sixteen InU4In2Sn6 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with four equivalent InU4In2Sn6 cuboctahedra, and faces with ten SnU4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(SnPb)3 by Materials Project

U2(PbSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Pb and six Sn atoms to form USn6Pb6 cuboctahedra that share corners with twelve equivalent USn6Pb6 cuboctahedra, edges with twelve PbU4Sn6Pb2 cuboctahedra, edges with twelve SnU4Sn4Pb4 cuboctahedra, faces with six equivalent USn6Pb6 cuboctahedra, faces with six PbU4Sn6Pb2 cuboctahedra, and faces with six SnU4Sn4Pb4 cuboctahedra. There are four shorter (3.32 Å) and two longer (3.37 Å) U–Pb bond lengths. There are a spread of U–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent U, two equivalent Pb, and six Sn atoms to form distorted PbU4Sn6Pb2 cuboctahedra that share corners with twelve equivalent PbU4Sn6Pb2 cuboctahedra, edges with four equivalent PbU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with twelve SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Sn4Pb4 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.35 Å. There are a spread of Pb–Sn bond distances ranging from 3.31–3.36 Å. In the second Pb site, Pb is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted PbU4Sn4Pb4 cuboctahedra that share corners with four equivalent PbU4Sn4Pb4 cuboctahedra, corners with eight equivalent SnU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Sn4Pb4 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. All Pb–Sn bond lengths are 3.32 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted SnU4Sn4Pb4 cuboctahedra that share corners with four equivalent SnU4Sn4Pb4 cuboctahedra, corners with eight equivalent PbU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Pb8 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six PbU4Sn6Pb2 cuboctahedra, and faces with eight SnU4Sn4Pb4 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å. In the second Sn site, Sn is bonded to four equivalent U and eight Pb atoms to form SnU4Pb8 cuboctahedra that share corners with twelve SnU4Pb8 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Pb8 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted SnU4Sn4Pb4 cuboctahedra that share corners with twelve SnU4Pb8 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with sixteen PbU4Sn6Pb2 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with four equivalent PbU4Sn6Pb2 cuboctahedra, and faces with ten SnU4Sn4Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(InSn)3 by Materials Project

Sm2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded to six In and six Sn atoms to form SmIn6Sn6 cuboctahedra that share corners with twelve equivalent SmIn6Sn6 cuboctahedra, edges with twelve InSm4In2Sn6 cuboctahedra, edges with twelve SnSm4In4Sn4 cuboctahedra, faces with six equivalent SmIn6Sn6 cuboctahedra, faces with six InSm4In2Sn6 cuboctahedra, and faces with six SnSm4In4Sn4 cuboctahedra. There are four shorter (3.34 Å) and two longer (3.37 Å) Sm–In bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Sm, two equivalent In, and six Sn atoms to form distorted InSm4In2Sn6 cuboctahedra that share corners with twelve equivalent InSm4In2Sn6 cuboctahedra, edges with four equivalent InSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with twelve SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In4Sn4 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.32 Å. There are a spread of In–Sn bond distances ranging from 3.33–3.35 Å. In the second In site, In is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted InSm4In4Sn4 cuboctahedra that share corners with four equivalent InSm4In4Sn4 cuboctahedra, corners with eight equivalent SnSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In4Sn4 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.34 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted SnSm4In4Sn4 cuboctahedra that share corners with four equivalent SnSm4In4Sn4 cuboctahedra, corners with eight equivalent InSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In8 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six InSm4In2Sn6 cuboctahedra, and faces with eight SnSm4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.34 Å. In the second Sn site, Sn is bonded to four equivalent Sm and eight In atoms to form SnSm4In8 cuboctahedra that share corners with twelve SnSm4In8 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In8 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted SnSm4In4Sn4 cuboctahedra that share corners with twelve SnSm4In8 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with sixteen InSm4In2Sn6 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with four equivalent InSm4In2Sn6 cuboctahedra, and faces with ten SnSm4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sr7Ta3Ti7O30 by Materials Project

Na3Sr7Ti7Ta3O30 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.96 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.61–3.10 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.64–3.04 Å. There are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.85 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.89 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.88 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.85 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.88 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three TaO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five TiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TiO6 octahedra, corners with three TaO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra, corners with four TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Sr2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the twenty-first O2- site, O2- is bonded to four Na1+, one Ti4+, and one Ta5+ atom to form distorted ONa4TaTi octahedra that share edges with two equivalent ONa4TaTi octahedra and faces with two equivalent ONa2Sr2Ti2 octahedra. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Sr2+, and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Na1+, two Sr2+, and two equivalent Ti4+ atoms to form distorted ONa2Sr2Ti2 octahedra that share corners with two equivalent ONa2Sr2Ti2 octahedra and faces with two equivalent ONa4TaTi octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Sr2+, and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca7Ti7Nb3O30 by Materials Project

Na3Ca7Ti7Nb3O30 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three CaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.91 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six CaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.95 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six CaO12 cuboctahedra, faces with two CaO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.87 Å. There are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with four CaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three CaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.55–2.95 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.80 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.80 Å. In the fifth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.84 Å. In the seventh Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.87 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.93–1.97 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.97–2.00 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Ca2+, and two equivalent Ti4+ atoms to form distorted ONaCa3Ti2 octahedra that share corners with two equivalent ONaCa3Ti2 octahedra and faces with two equivalent OCa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ca2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ca2+, and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ca2+, and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ca2+, and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to four Ca2+ and two Ti4+ atoms to form distorted OCa4Ti2 octahedra that share edges with two equivalent OCa4Ti2 octahedra and faces with two equivalent ONaCa3Ti2 octahedra. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Na1+, one Ti4+, and one Nb5+ atom to form distorted edge-sharing ONa4TiNb octahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ca2+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Cu3(SbO8)2 by Materials Project

Li4Fe3Cu3(SbO8)2 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 three equivalent SbO6 octahedra, corners with four CuO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–O bond distances ranging from 1.84–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four FeO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.92–2.18 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–O bond distances ranging from 1.93–2.12 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Sb–O bond distances ranging from 2.02–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu3+, and one Sb5+ atom to form distorted OLiCu2Sb tetrahedra that share corners with two equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiFe2Cu trigonal pyramid, and an edgeedge with one OLiFeCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Cu3+ atoms to form distorted OLiFeCu2 tetrahedra that share corners with three equivalent OLiFeCu2 tetrahedra and an edgeedge with one OLiCu2Sb tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Cu3+ atoms to form corner-sharing OLiFeCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Cu3+ atom to form corner-sharing OLiFe2Cu tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cu3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Cu3+ atom to form distorted corner-sharing OLiFe2Cu trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Mn2Fe3Ni3O16 by Materials Project

Li10Mn2Fe3Ni3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with four NiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two NiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–62°. There are a spread of Li–O bond distances ranging from 1.86–1.96 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with four FeO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.14–2.23 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.45 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. There are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 2.09–2.12 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 2.06–2.22 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 2.07–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom. In the second O2- site, O2- is bonded to three Li1+, one Mn+2.50+, and two Fe3+ atoms to form OLi3MnFe2 octahedra that share edges with four OLi3MnFeNi octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, and two Ni+2.67+ atoms. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom to form OLi3MnFeNi octahedra that share edges with four OLi3MnFe2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom. In the sixth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Ni+2.67+ atom to form distorted edge-sharing OLi3Fe2Ni pentagonal pyramids. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe3+, and one Ni+2.67+ atom. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom to form OLi3MnFeNi octahedra that share edges with four OLi3MnFe2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+2.50+, and two Ni+2.67+ atoms. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom to form OLi3MnFeNi octahedra that share edges with four OLi3MnNi2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Mn+2.50+, and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom to form OLi3MnFeNi octahedra that share edges with four OLi3MnNi2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni+2.67+ atoms to form distorted edge-sharing OLi3FeNi2 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+2.50+, and two Ni+2.67+ atoms to form distorted OLi3MnNi2 octahedra that share edges with four OLi3MnFeNi octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Nb2Fe3O16 by Materials Project

Li4Nb2Mn3Fe3O16 is Hausmannite-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 three equivalent NbO6 octahedra, corners with four FeO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.84–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.83–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four MnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Nb–O bond distances ranging from 1.96–2.30 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn3+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Fe3+ atoms to form distorted OLiNbFe2 trigonal pyramids that share corners with four OLiMnFe2 tetrahedra, a cornercorner with one OLiMn2Fe trigonal pyramid, edges with two equivalent OLiMnNbFe tetrahedra, and an edgeedge with one OLiMnFe2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, one Mn3+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with three equivalent OLiMnFe2 tetrahedra, edges with two equivalent OLiMnNbFe tetrahedra, and an edgeedge with one OLiNbFe2 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, one Mn3+, and two equivalent Fe3+ atoms to form OLiMnFe2 tetrahedra that share corners with four equivalent OLiMnNbFe tetrahedra and corners with five OLiNbFe2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn3+, and one Fe3+ atom to form corner-sharing OLiMn2Fe tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn3+, and one Fe3+ atom to form distorted OLiMnNbFe tetrahedra that share corners with three OLiMnFe2 tetrahedra, corners with two OLiMn2Fe trigonal pyramids, an edgeedge with one OLiMnNbFe tetrahedra, and edges with two OLiNbFe2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Mn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn3+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with five OLiMn2Fe tetrahedra and a cornercorner with one OLiNbFe2 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Cr2Fe3Co3O16 by Materials Project

Li10Cr2Fe3Co3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Li–O bond distances ranging from 1.86–1.90 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Li–O bond distances ranging from 1.87–1.90 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.44 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.41 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.44 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.14–2.18 Å. There are two 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 FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Cr–O bond distances ranging from 2.03–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Cr–O bond distances ranging from 2.02–2.13 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. There are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 2.09–2.16 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Co–O bond distances ranging from 2.05–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom. In the second O2- site, O2- is bonded to three Li1+, one Cr3+, and two Co+2.33+ atoms to form OLi3CrCo2 octahedra that share edges with four OLi3CrFeCo octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the third O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co+2.33+ atoms to form distorted edge-sharing OLi3FeCo2 pentagonal pyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom to form OLi3CrFeCo octahedra that share edges with four OLi3CrCo2 octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, and two Co+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe3+, and one Co+2.33+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom. In the eighth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom to form OLi3CrFeCo octahedra that share edges with four OLi3CrCo2 octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, and two Co+2.33+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom to form OLi3CrFeCo octahedra that share edges with four OLi3CrFe2 octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom to form OLi3CrFeCo octahedra that share edges with four OLi3CrFe2 octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co+2.33+ atom to form distorted edge-sharing OLi3Fe2Co pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form OLi3CrFe2 octahedra that share edges with four OLi3CrFeCo octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ti3Co3(NiO8)2 by Materials Project

Li10Ti3Co3(NiO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with four TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.62 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with four CoO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.35 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.34 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two TiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Li–O bond distances ranging from 1.81–1.92 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–66°. There are a spread of Li–O bond distances ranging from 1.83–1.90 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 NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–O bond distances ranging from 2.06–2.17 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–O bond distances ranging from 2.06–2.17 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. There are a spread of Ni–O bond distances ranging from 2.03–2.34 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. There are a spread of Ni–O bond distances ranging from 2.07–2.23 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Ti4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, one Co2+, and one Ni2+ atom to form OLi3TiCoNi octahedra that share edges with four OLi3TiCoNi octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, one Co2+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co2+ atoms to form distorted edge-sharing OLi3TiCo2 pentagonal pyramids. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, one Co2+, and one Ni2+ atom to form OLi3TiCoNi octahedra that share edges with four OLi3TiCoNi octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the sixth O2- site, O2- is bonded to three Li1+, two Co2+, and one Ni2+ atom to form OLi3Co2Ni octahedra that share edges with four OLi3TiCoNi octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ti4+, one Co2+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Ti4+, one Co2+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded to three Li1+, two Ti4+, and one Ni2+ atom to form OLi3Ti2Ni octahedra that share edges with four OLi3TiCoNi octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Ti4+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one Ti4+, one Co2+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded to three Li1+, one Ti4+, one Co2+, and one Ni2+ atom to form OLi3TiCoNi octahedra that share edges with four OLi3Ti2Ni octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the thirteenth O2- site, O2- is bonded to three Li1+, one Ti4+, one Co2+, and one Ni2+ atom to form OLi3TiCoNi octahedra that share edges with four OLi3Ti2Ni octahedra and an edgeedge with one OLi3TiCo2 pentagonal pyramid. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Co2+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Ti4+, and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Fe3Co3(NiO8)2 by Materials Project

Li10Fe3Co3(NiO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of Li–O bond distances ranging from 1.82–1.88 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–61°. There is three shorter (1.81 Å) and one longer (1.89 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.41 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.50 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.36 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.44 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.98–2.00 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Ni–O bond distances ranging from 2.09–2.22 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Ni–O bond distances ranging from 2.09–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, and two Co3+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Co3+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Fe3+, one Co3+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Fe3+, one Co3+, and one Ni2+ atom to form OLi3FeCoNi octahedra that share edges with four OLi3FeCoNi octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the sixth O2- site, O2- is bonded to three Li1+, two Co3+, and one Ni2+ atom to form OLi3Co2Ni octahedra that share edges with four OLi3FeCoNi octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the seventh O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form distorted edge-sharing OLi3FeCo2 pentagonal pyramids. In the eighth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co3+ atom to form distorted edge-sharing OLi3Fe2Co pentagonal pyramids. In the ninth O2- site, O2- is bonded to three Li1+, one Fe3+, one Co3+, and one Ni2+ atom to form OLi3FeCoNi octahedra that share edges with four OLi3FeCoNi octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the tenth O2- site, O2- is bonded to three Li1+, one Fe3+, one Co3+, and one Ni2+ atom to form OLi3FeCoNi octahedra that share edges with four OLi3Co2Ni octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, one Co3+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one Fe3+, one Co3+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded to three Li1+, one Fe3+, one Co3+, and one Ni2+ atom to form OLi3FeCoNi octahedra that share edges with four OLi3Co2Ni octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Ni2+ atom to form OLi3Fe2Ni octahedra that share edges with four OLi3FeCoNi octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, two Fe3+, and one Ni2+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, one Co3+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ti2Fe3Ni3O16 by Materials Project

Li10Ti2Fe3Ni3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.42 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with four NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.44 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.32 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two NiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are a spread of Li–O bond distances ranging from 1.88–1.92 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with four FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.38 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Li–O bond distances ranging from 1.89–1.91 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. There are two 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 FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.02–2.18 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.05–2.27 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ni–O bond distances ranging from 2.08–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ni–O bond distances ranging from 2.06–2.24 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ni–O bond distances ranging from 2.07–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.67+ atoms to form OLi3TiFe2 octahedra that share edges with four OLi3TiFeNi octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe+2.67+, and two Ni2+ atoms. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom to form OLi3TiFeNi octahedra that share edges with four OLi3TiFe2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded to three Li1+, two Fe+2.67+, and one Ni2+ atom to form distorted edge-sharing OLi3Fe2Ni pentagonal pyramids. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe+2.67+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom to form OLi3TiFeNi octahedra that share edges with four OLi3TiFe2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the ninth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom to form OLi3TiFeNi octahedra that share edges with four OLi3TiNi2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Fe+2.67+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom to form OLi3TiFeNi octahedra that share edges with four OLi3TiNi2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+, one Fe+2.67+, and two Ni2+ atoms to form distorted edge-sharing OLi3FeNi2 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Ni2+ atoms to form OLi3TiNi2 octahedra that share edges with four OLi3TiFeNi octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnFe(BO3)2 by Materials Project

Li2MnFe(BO3)2 crystallizes in the monoclinic Pm 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 two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are one shorter (1.99 Å) and three longer (2.01 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are one shorter (2.10 Å) and four longer (2.18 Å) Mn–O bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with nine OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Mn3Cr3(NiO8)2 by Materials Project

Li10Cr3Mn3(NiO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–64°. There are a spread of Li–O bond distances ranging from 1.83–1.89 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.51 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.50 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.48 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.43 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.57 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–64°. There is two shorter (1.84 Å) and two longer (1.86 Å) Li–O bond length. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–O bond distances ranging from 2.03–2.07 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–O bond distances ranging from 1.97–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two CrO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Ni–O bond distances ranging from 2.12–2.23 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–52°. There are a spread of Ni–O bond distances ranging from 2.08–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, two Cr4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Ni2+ atom. In the third O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Ni2+ atom to form OLi3MnCrNi octahedra that share edges with four OLi3MnCrNi octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the fourth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Ni2+ atom to form OLi3Cr2Ni octahedra that share edges with four OLi3MnCrNi octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Ni2+ atom to form OLi3MnCrNi octahedra that share edges with four OLi3Cr2Ni octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the eighth O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Ni2+ atom to form OLi3MnCrNi octahedra that share edges with four OLi3MnCrNi octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the ninth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form distorted edge-sharing OLi3MnCr2 pentagonal pyramids. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Cr4+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Ni2+ atom to form OLi3MnCrNi octahedra that share edges with four OLi3Cr2Ni octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the twelfth O2- site, O2- is bonded to three Li1+, two Mn2+, and one Ni2+ atom to form OLi3Mn2Ni octahedra that share edges with four OLi3MnCrNi octahedra and an edgeedge with one OLi3MnCr2 pentagonal pyramid. In the thirteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Mn2+, and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Cr4+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr4+, and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Fe3(SbO8)2 by Materials Project

Li4Mn3Fe3(SbO8)2 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 three equivalent SbO6 octahedra, corners with four FeO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.98–2.01 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 FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–O bond distances ranging from 1.85–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–O bond distances ranging from 1.83–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four MnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.00 Å) and one longer (2.07 Å) Li–O bond lengths. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 2.02–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Fe3+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sb4+ atom. In the third O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiMnFe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two equivalent Fe3+ atoms to form corner-sharing OLiMnFe2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Fe3+ atom to form corner-sharing OLiMn2Fe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Fe3+, and one Sb4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+3.67+, and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Fe3+, and one Sb4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Fe3+ atom to form distorted corner-sharing OLiMn2Fe tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Fe3+, and one Sb4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn+3.67+, and one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Cr3Fe3(NiO8)2 by Materials Project

Li10Cr3Fe3(NiO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.44 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. There is three shorter (1.85 Å) and one longer (1.86 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There is two shorter (1.85 Å) and two longer (1.86 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.41 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with four FeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.48 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.47 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 NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 2.04–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.04 Å) and four longer (2.05 Å) Cr–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two CrO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Ni–O bond distances ranging from 2.12–2.18 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Ni–O bond distances ranging from 2.12–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom. In the second O2- site, O2- is bonded to three Li1+, two Cr3+, and one Ni2+ atom to form OLi3Cr2Ni octahedra that share edges with four OLi3CrFeNi octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the third O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form distorted edge-sharing OLi3Cr2Fe pentagonal pyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Cr2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Cr3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Cr2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Cr3+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe3+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Fe2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Ni2+ atom to form OLi3CrFeNi octahedra that share edges with four OLi3Fe2Ni octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form distorted edge-sharing OLi3CrFe2 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Ni2+ atom to form OLi3Fe2Ni octahedra that share edges with four OLi3CrFeNi octahedra and edges with two OLi3Cr2Fe pentagonal pyramids. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗