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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2(CO3)3 by Materials Project

Mn2(CO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.35 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.27 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2(CO3)3 by Materials Project

Mn2(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mn–O bond distances ranging from 1.94–2.62 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Mn–O bond distances ranging from 1.95–2.46 Å. In the third Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.33 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Mn–O bond distances ranging from 1.95–2.46 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Mn3+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in an L-shaped geometry to one Mn3+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnCoNiO6 by Materials Project

Li3MnCoNiO6 is beta Polonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.08 Å) and two longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, one Co3+, and one Ni4+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, one Co3+, and one Ni4+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, one Co3+, and one Ni4+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7MnCo3(PO4)6 by Materials Project

Li7MnCo3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.71 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 2.01–2.77 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.65 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.13 Å) Mn–O bond lengths. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.06 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.05 Å) Co–O bond length. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) Co–O bond lengths. There are two 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 and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of P–O bond distances ranging from 1.51–1.57 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 and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Co3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Co3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Co3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MnCoNiO6 by Materials Project

Na3MnCoNiO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Na–O bond distances ranging from 2.32–2.37 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Co–O bond distances ranging from 1.87–2.20 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ni–O bond distances ranging from 2.09–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two equivalent Mn2+, and one Co3+ atom to form distorted ONa3Mn2Co octahedra that share corners with six ONa3CoNi2 octahedra and edges with twelve ONa3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Na1+, one Mn2+, and two equivalent Ni4+ atoms to form distorted ONa3MnNi2 octahedra that share corners with six ONa3CoNi2 octahedra and edges with twelve ONa3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third O2- site, O2- is bonded to three Na1+, two equivalent Co3+, and one Ni4+ atom to form ONa3Co2Ni octahedra that share corners with six ONa3MnCo2 octahedra and edges with twelve ONa3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth O2- site, O2- is bonded to three Na1+, two equivalent Mn2+, and one Ni4+ atom to form a mixture of distorted edge and corner-sharing ONa3Mn2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Na1+, one Co3+, and two equivalent Ni4+ atoms to form a mixture of edge and corner-sharing ONa3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to three Na1+, one Mn2+, and two equivalent Co3+ atoms to form distorted ONa3MnCo2 octahedra that share corners with six ONa3MnNi2 octahedra and edges with twelve ONa3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mn3P2H2(C4O9)2 by Materials Project

Na2Mn3P2H2(CO3)6(C)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four methane molecules and one Na2Mn3P2H2(CO3)6 framework. In the Na2Mn3P2H2(CO3)6 framework, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with three MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 2.14–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one C2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom.

36 MATERIALS SCIENCE↗