Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Mn”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn5(AsO6)2 by Materials Project

Mn5(AsO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six MnO6 octahedra, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.98–2.53 Å. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra, corners with three AsO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.99–2.31 Å. In the third Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three equivalent MnO4 tetrahedra, corners with four AsO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent MnO4 tetrahedra, corners with two AsO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.80+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.80+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.80+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.80+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.80+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.80+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+2.80+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.80+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnGa by Materials Project

ZrMnGa is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ga atoms. There are three shorter (3.15 Å) and one longer (3.25 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.91–3.04 Å. There are a spread of Zr–Ga bond distances ranging from 3.00–3.06 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are one shorter (2.98 Å) and two longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. All Zr–Zr bond lengths are 3.15 Å. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ga atoms. Both Zr–Zr bond lengths are 3.15 Å. There are a spread of Zr–Mn bond distances ranging from 2.91–3.04 Å. There are a spread of Zr–Ga bond distances ranging from 3.00–3.06 Å. In the fifth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are one shorter (2.98 Å) and one longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the sixth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Ga atoms to form distorted MnZr6Ga6 cuboctahedra that share corners with four equivalent MnZr6Ga6 cuboctahedra, corners with four equivalent GaZr6Mn4Ga2 cuboctahedra, edges with two equivalent MnZr6Ga6 cuboctahedra, and faces with fourteen GaZr6Mn4Ga2 cuboctahedra. There are a spread of Mn–Ga bond distances ranging from 2.50–2.66 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Zr, four Mn, and two equivalent Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.26–2.88 Å. Both Mn–Ga bond lengths are 2.56 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Zr, four equivalent Mn, and two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six Zr, four Mn, and two equivalent Ga atoms to form distorted GaZr6Mn4Ga2 cuboctahedra that share corners with two equivalent MnZr6Ga6 cuboctahedra, corners with four equivalent GaZr6Mn2Ga4 cuboctahedra, edges with six equivalent GaZr6Mn4Ga2 cuboctahedra, faces with three equivalent MnZr6Ga6 cuboctahedra, and faces with eight GaZr6Mn4Ga2 cuboctahedra. Both Ga–Ga bond lengths are 2.75 Å. In the second Ga site, Ga is bonded to six Zr, two equivalent Mn, and four Ga atoms to form distorted GaZr6Mn2Ga4 cuboctahedra that share corners with eight GaZr6Mn4Ga2 cuboctahedra, edges with two equivalent GaZr6Mn2Ga4 cuboctahedra, faces with four equivalent MnZr6Ga6 cuboctahedra, and faces with ten GaZr6Mn4Ga2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.64 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Mg2Mn3O15 by Materials Project

Mg2La5Mn3O15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.06 Å) and three longer (2.07 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.06 Å) and three longer (2.07 Å) Mg–O bond lengths. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.82 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. There are four 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 a cornercorner with one MnO6 octahedra and corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There is four shorter (1.94 Å) and two longer (1.98 Å) Mn–O bond length. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are two shorter (2.03 Å) and four longer (2.07 Å) Mn–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnFe by Materials Project

ZrMnFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are six shorter (2.91 Å) and one longer (2.92 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Fe atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.91–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Fe atoms. There are two shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.91–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.93 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are six shorter (2.91 Å) and one longer (2.92 Å) Zr–Fe bond lengths. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are six shorter (2.91 Å) and one longer (2.92 Å) Zr–Fe bond lengths. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Fe atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.91–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.93 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Fe atoms to form distorted MnZr6Fe6 cuboctahedra that share corners with four equivalent FeZr6Mn4Fe2 cuboctahedra, corners with fourteen MnZr6Fe6 cuboctahedra, edges with six MnZr6Fe6 cuboctahedra, faces with four equivalent MnZr6Mn4Fe2 cuboctahedra, and faces with fourteen FeZr6Mn4Fe2 cuboctahedra. There are a spread of Mn–Fe bond distances ranging from 2.48–2.52 Å. In the second Mn site, Mn is bonded to six Zr, four Mn, and two equivalent Fe atoms to form distorted MnZr6Mn4Fe2 cuboctahedra that share corners with eight MnZr6Fe6 cuboctahedra, corners with ten FeZr6Mn4Fe2 cuboctahedra, edges with two equivalent MnZr6Mn4Fe2 cuboctahedra, edges with four equivalent FeZr6Mn2Fe4 cuboctahedra, faces with eight FeZr6Mn4Fe2 cuboctahedra, and faces with ten MnZr6Fe6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.52 Å. Both Mn–Fe bond lengths are 2.48 Å. In the third Mn site, Mn is bonded to six Zr, four equivalent Mn, and two equivalent Fe atoms to form distorted MnZr6Mn4Fe2 cuboctahedra that share corners with six MnZr6Fe6 cuboctahedra, corners with twelve FeZr6Mn4Fe2 cuboctahedra, edges with six MnZr6Fe6 cuboctahedra, faces with eight equivalent MnZr6Mn4Fe2 cuboctahedra, and faces with ten FeZr6Mn4Fe2 cuboctahedra. Both Mn–Fe bond lengths are 2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four Mn, and two equivalent Fe atoms to form distorted FeZr6Mn4Fe2 cuboctahedra that share corners with four equivalent FeZr6Mn2Fe4 cuboctahedra, corners with eight MnZr6Fe6 cuboctahedra, edges with six equivalent FeZr6Mn4Fe2 cuboctahedra, faces with eight FeZr6Mn4Fe2 cuboctahedra, and faces with twelve MnZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to six Zr, two equivalent Mn, and four Fe atoms to form distorted FeZr6Mn2Fe4 cuboctahedra that share corners with eight FeZr6Mn4Fe2 cuboctahedra, corners with ten MnZr6Mn4Fe2 cuboctahedra, edges with two equivalent FeZr6Mn2Fe4 cuboctahedra, edges with four equivalent MnZr6Mn4Fe2 cuboctahedra, faces with eight MnZr6Fe6 cuboctahedra, and faces with ten FeZr6Mn4Fe2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn3Co(PO4)6 by Materials Project

Li6Mn3Co(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.30 Å. In the second 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 2.02–2.49 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 2.10–2.50 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 2.10–2.76 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 2.05–2.72 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 2.12–2.67 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.22 Å. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.17 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–45°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mn+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Co4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Mn+2.67+, and one P5+ atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Mn+2.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Mn+2.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Co4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn+2.67+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+, one Co4+, and one P5+ atom to form distorted corner-sharing OLi3CoP trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn3Sb(PO4)6 by Materials Project

Li6Mn3Sb(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second 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 2.07–2.72 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 2.01–2.67 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.32 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.07–2.30 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.02 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–50°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Mn+2.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn+2.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn+2.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12Pt4N by Materials Project

Mn12Pt4N crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted single-bond geometry to two equivalent Mn, four Pt, and one N atom. Both Mn–Mn bond lengths are 2.79 Å. There are a spread of Mn–Pt bond distances ranging from 2.60–2.67 Å. The Mn–N bond length is 1.94 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Pt atoms. There are a spread of Mn–Mn bond distances ranging from 2.35–2.81 Å. There are a spread of Mn–Pt bond distances ranging from 2.63–2.68 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Pt atoms. There are a spread of Mn–Mn bond distances ranging from 2.39–2.87 Å. There are a spread of Mn–Pt bond distances ranging from 2.58–2.67 Å. In the fourth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, four Pt, and one N atom. There are a spread of Mn–Pt bond distances ranging from 2.58–2.76 Å. The Mn–N bond length is 1.91 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to twelve Mn atoms to form PtMn12 cuboctahedra that share corners with six PtMn12 cuboctahedra, corners with two equivalent NMn6 octahedra, faces with eight PtMn12 cuboctahedra, and faces with two equivalent NMn6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Pt site, Pt is bonded to twelve Mn atoms to form PtMn12 cuboctahedra that share corners with six PtMn12 cuboctahedra, a cornercorner with one NMn6 octahedra, faces with eight PtMn12 cuboctahedra, and a faceface with one NMn6 octahedra. The corner-sharing octahedral tilt angles are 17°. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six PtMn12 cuboctahedra and faces with six PtMn12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Al8 by Materials Project

Al8Mn5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Mn and three equivalent Al atoms to form distorted MnMn9Al3 cuboctahedra that share faces with two equivalent AlMn3Al9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.29–2.64 Å. All Mn–Al bond lengths are 2.55 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn and six Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.54–2.67 Å. There are a spread of Mn–Al bond distances ranging from 2.41–2.62 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to five Mn and seven Al atoms. Both Mn–Mn bond lengths are 2.76 Å. There are a spread of Mn–Al bond distances ranging from 2.49–2.62 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are a spread of Mn–Al bond distances ranging from 2.52–2.82 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.88 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to three Mn and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.56–2.89 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to five Mn and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.02 Å. In the fourth Al site, Al is bonded to three equivalent Mn and nine Al atoms to form distorted AlMn3Al9 cuboctahedra that share faces with two equivalent MnMn9Al3 cuboctahedra. All Al–Al bond lengths are 2.66 Å. In the fifth Al site, Al is bonded in a 1-coordinate geometry to four Mn and nine Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7CoSb4 by Materials Project

Mn7CoSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and five Sb atoms to form distorted MnMn4Sb5 square pyramids that share corners with two equivalent MnMn4Co4Sb4 cuboctahedra, corners with two equivalent CoMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, edges with eight equivalent MnMn8Sb4 cuboctahedra, edges with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. All Mn–Mn bond lengths are 2.70 Å. There are one shorter (2.73 Å) and four longer (2.79 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Co, and five Sb atoms. Both Mn–Mn bond lengths are 2.64 Å. Both Mn–Co bond lengths are 2.64 Å. There are four shorter (2.80 Å) and one longer (2.82 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded to eight Mn and four equivalent Sb atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent MnMn8Sb4 cuboctahedra, edges with eight equivalent MnMn4Sb5 square pyramids, faces with eight equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. All Mn–Mn bond lengths are 2.79 Å. All Mn–Sb bond lengths are 2.71 Å. In the fourth Mn site, Mn is bonded to four equivalent Mn, four equivalent Co, and four equivalent Sb atoms to form MnMn4Co4Sb4 cuboctahedra that share corners with four equivalent MnMn4Co4Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn4Co4Sb4 cuboctahedra, and faces with four equivalent CoMn8Sb4 cuboctahedra. All Mn–Co bond lengths are 2.79 Å. All Mn–Sb bond lengths are 2.71 Å. Co is bonded to eight Mn and four equivalent Sb atoms to form CoMn8Sb4 cuboctahedra that share corners with four equivalent CoMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn4Co4Sb4 cuboctahedra, and faces with four equivalent CoMn8Sb4 cuboctahedra. All Co–Sb bond lengths are 2.71 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Co atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn4(P2O7)4 by Materials Project

Li5Mn4(P2O7)4 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 five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.82–2.09 Å. In the fifth 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 1.95–2.38 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.93–2.44 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.68 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.88–2.17 Å. In the tenth 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 1.89–2.48 Å. There are eight inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.44 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.48 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.69 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO5 square pyramid and corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.56 Å. In the fifth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.41 Å. In the sixth Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the seventh Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.54 Å. In the eighth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.61 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–54°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the fifth O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(PO6)2 by Materials Project

Mn5(PO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with three PO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the third Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.45 Å. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.45 Å. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.72 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.80+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn+2.80+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn27Sb26 by Materials Project

Mn27Sb26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.84 Å. In the second Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are one shorter (2.74 Å) and five longer (2.75 Å) Mn–Sb bond lengths. In the third Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are one shorter (2.75 Å) and five longer (2.76 Å) Mn–Sb bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.75 Å. In the fifth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the sixth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.75 Å. In the seventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.76 Å. In the eighth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–Sb bond distances ranging from 2.64–2.76 Å. In the ninth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–Sb bond distances ranging from 2.63–2.75 Å. In the tenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.74 Å) and five longer (2.75 Å) Mn–Sb bond lengths. In the eleventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.74 Å) and two longer (2.76 Å) Mn–Sb bond lengths. In the twelfth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.78 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Mn–Sb bond distances ranging from 2.65–2.76 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–Sb bond distances ranging from 2.66–2.76 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.82 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mn–Sb bond distances ranging from 2.72–2.82 Å. In the eighteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–Sb bond distances ranging from 2.66–2.76 Å. In the nineteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–Sb bond distances ranging from 2.65–2.76 Å. In the twentieth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–Sb bond distances ranging from 2.75–2.77 Å. In the twenty-first Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.77 Å. In the twenty-second Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the twenty-third Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are two shorter (2.74 Å) and four longer (2.75 Å) Mn–Sb bond lengths. In the twenty-fourth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–Sb bond distances ranging from 2.72–2.85 Å. In the twenty-fifth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.82 Å. In the twenty-sixth Mn2+ site, Mn2+ is bonded to five Sb+2.08- atoms to form a mixture of corner and face-sharing MnSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Mn–Sb bond distances ranging from 2.52–2.73 Å. In the twenty-seventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.83 Å. There are twenty-six inequivalent Sb+2.08- sites. In the first Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the second Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the third Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fourth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fifth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the sixth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the seventh Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eighth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the ninth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the tenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eleventh Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twelfth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the thirteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fourteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fifteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the sixteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the seventeenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eighteenth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the nineteenth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twentieth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twenty-first Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-second Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-third Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twenty-fourth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-fifth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-sixth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La5Mn8O24 by Materials Project

Sr3La5Mn8O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.02 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.49–2.99 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.78 Å. There are four inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There is three shorter (1.97 Å) and three longer (1.99 Å) Mn–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two equivalent Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two equivalent Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two equivalent Mn+3.38+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two equivalent Mn+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn2CoO7 by Materials Project

MgMn2CoO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four MnO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, an edgeedge with one MgO6 pentagonal pyramid, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.13–2.43 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 pentagonal pyramids that share a cornercorner with one MnO6 octahedra, corners with three equivalent MnO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.06–2.22 Å. There are four inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent MgO6 octahedra, and corners with three equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–75°. There are a spread of Mn–O bond distances ranging from 1.65–1.76 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO6 pentagonal pyramids, a cornercorner with one MnO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Mn–O bond distances ranging from 1.79–1.99 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MgO6 pentagonal pyramid, corners with two MnO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, an edgeedge with one MgO6 pentagonal pyramid, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent MgO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–74°. There are a spread of Mn–O bond distances ranging from 1.71–1.79 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.82–2.11 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.25 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Mn+4.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Mn+4.50+, and one Co3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Mn+4.50+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+4.50+ and one Co3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mn+4.50+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Mn+4.50+, and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Mn+4.50+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mn+4.50+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Mn+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+4.50+ and two Co3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Mn+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mn+4.50+, and one Co3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+4.50+ and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca6Mn7FeO24 by Materials Project

Sr2Ca6Mn7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are two shorter (2.74 Å) and ten longer (2.75 Å) Sr–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.72 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are four shorter (2.68 Å) and eight longer (2.71 Å) Ca–O bond lengths. There are five inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.87–1.94 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.90 Å) and four longer (1.92 Å) Mn–O bond length. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.88–1.94 Å. In the fourth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.93 Å. In the fifth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.93 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.14+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Mn+4.14+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Mn+4.14+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn4(P2O7)4 by Materials Project

Li5Mn4(P2O7)4 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 five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.83–1.95 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 1.88–2.25 Å. In the fifth 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 1.88–2.35 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 72°. There are a spread of Li–O bond distances ranging from 1.99–2.56 Å. In the seventh 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 1.91–2.40 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.23 Å. In the tenth 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 1.90–2.43 Å. There are eight inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.59 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.57 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.22 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.35 Å. In the fifth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.44 Å. In the sixth Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the seventh Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.42 Å. In the eighth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+2.75+ and one P5+ atom. In the fourth O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Mn4Si12Cl3O34 by Materials Project

Ba6Mn4Si12O34Cl3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.40 Å. There are one shorter (2.98 Å) and one longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.29 Å. There are one shorter (3.07 Å) and one longer (3.69 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.39 Å. Both Ba–Cl bond lengths are 3.60 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.46 Å. Both Ba–Cl bond lengths are 3.50 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. The Ba–Cl bond length is 3.02 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.20 Å. There are one shorter (2.98 Å) and one longer (3.22 Å) Ba–Cl bond lengths. There are four inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.13 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.62 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.64 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–74°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.75+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.75+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnInCu by Materials Project

MnCuIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Cu and six In atoms to form distorted MnIn6Cu6 cuboctahedra that share corners with fourteen MnIn6Cu6 cuboctahedra, edges with six MnIn6Cu6 cuboctahedra, faces with four equivalent MnMn4In6Cu2 cuboctahedra, and faces with eight equivalent CuMn2In6Cu4 cuboctahedra. There are a spread of Mn–Cu bond distances ranging from 2.48–2.67 Å. There are two shorter (2.86 Å) and four longer (2.95 Å) Mn–In bond lengths. In the second Mn site, Mn is bonded to four Mn, two equivalent Cu, and six In atoms to form distorted MnMn4In6Cu2 cuboctahedra that share corners with six equivalent CuMn2In6Cu4 cuboctahedra, corners with eight MnIn6Cu6 cuboctahedra, edges with two equivalent MnMn4In6Cu2 cuboctahedra, edges with four equivalent CuMn2In6Cu4 cuboctahedra, faces with two equivalent CuMn2In6Cu4 cuboctahedra, and faces with ten MnIn6Cu6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.53–2.65 Å. Both Mn–Cu bond lengths are 2.50 Å. There are a spread of Mn–In bond distances ranging from 2.90–3.04 Å. In the third Mn site, Mn is bonded to four equivalent Mn, two equivalent Cu, and six In atoms to form distorted MnMn4In6Cu2 cuboctahedra that share corners with six MnIn6Cu6 cuboctahedra, corners with eight equivalent CuMn2In6Cu4 cuboctahedra, edges with six MnIn6Cu6 cuboctahedra, faces with four equivalent CuMn2In6Cu4 cuboctahedra, and faces with eight equivalent MnMn4In6Cu2 cuboctahedra. Both Mn–Cu bond lengths are 2.55 Å. There are two shorter (2.92 Å) and four longer (2.98 Å) Mn–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four Mn, two equivalent Cu, and six In atoms. Both Cu–Cu bond lengths are 2.47 Å. There are a spread of Cu–In bond distances ranging from 3.01–3.14 Å. In the second Cu site, Cu is bonded to two equivalent Mn, four Cu, and six In atoms to form distorted CuMn2In6Cu4 cuboctahedra that share corners with four equivalent CuMn2In6Cu4 cuboctahedra, corners with ten MnMn4In6Cu2 cuboctahedra, edges with two equivalent CuMn2In6Cu4 cuboctahedra, edges with four equivalent MnMn4In6Cu2 cuboctahedra, faces with four equivalent CuMn2In6Cu4 cuboctahedra, and faces with eight MnIn6Cu6 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.60 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.85–3.01 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Mn, seven Cu, and four In atoms. There are a spread of In–In bond distances ranging from 2.90–3.21 Å. In the second In site, In is bonded in a 1-coordinate geometry to seven Mn, five Cu, and four In atoms. The In–In bond length is 3.02 Å. In the third In site, In is bonded in a 1-coordinate geometry to seven Mn, five Cu, and four In atoms. There are two shorter (3.05 Å) and one longer (3.06 Å) In–Cu bond lengths. There are two shorter (3.15 Å) and one longer (3.21 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Mn, seven Cu, and four In atoms. There are two shorter (3.01 Å) and one longer (3.14 Å) In–Cu bond lengths. The In–In bond length is 3.21 Å. In the fifth In site, In is bonded in a 1-coordinate geometry to seven Mn, five Cu, and four In atoms. There are one shorter (2.86 Å) and two longer (2.98 Å) In–Mn bond lengths. There are a spread of In–Cu bond distances ranging from 2.85–3.06 Å. There are one shorter (3.02 Å) and two longer (3.15 Å) In–In bond lengths. In the sixth In site, In is bonded in a 12-coordinate geometry to five Mn, seven Cu, and four In atoms. There are a spread of In–Mn bond distances ranging from 2.90–2.95 Å. There are two shorter (3.01 Å) and one longer (3.14 Å) In–Cu bond lengths. The In–In bond length is 2.90 Å.

36 MATERIALS SCIENCE↗