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DOE OSTI2020

Materials Data on LiMnSiO4 by Materials Project

Li1MnSiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.92 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three SiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mn3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2(SiO4)2 by Materials Project

Li3Mn2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.24 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnSiO4 by Materials Project

Li1MnSiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.10 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are two shorter (1.90 Å) and four longer (2.16 Å) Mn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnSiO4 by Materials Project

Li1MnSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–74°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.25 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There is three shorter (1.64 Å) and one longer (1.70 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Si tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnSiO4 by Materials Project

Li1MnSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.40 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.15–2.49 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.86–2.10 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO5 trigonal bipyramids and corners with four equivalent LiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and corners with three equivalent MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnSiO4 by Materials Project

Li2MnSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with five equivalent MnO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with five equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.44 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and one Si4+ atom to form distorted OLi3MnSi trigonal bipyramids that share corners with two equivalent OLi3MnSi trigonal bipyramids, corners with eight OLi2MnSi trigonal pyramids, and edges with three OLi2MnSi trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share corners with five equivalent OLi3MnSi trigonal bipyramids, corners with six OLi2MnSi trigonal pyramids, and an edgeedge with one OLiMn2Si trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share a cornercorner with one OLi3MnSi trigonal bipyramid, corners with eight OLi2MnSi trigonal pyramids, and edges with two equivalent OLi3MnSi trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with two equivalent OLi3MnSi trigonal bipyramids, corners with eight OLi2MnSi trigonal pyramids, an edgeedge with one OLi3MnSi trigonal bipyramid, and an edgeedge with one OLi2MnSi trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnSiO4 by Materials Project

Li2MnSiO4 is beta beryllia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnSiO4 by Materials Project

Li2MnSiO4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn2(SiO3)3 by Materials Project

Li2Mn2(SiO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.80 Å. In the second Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Si4+ atom to form distorted edge-sharing OLi2MnSi tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn(Si2O5)2 by Materials Project

Li2Mn(Si2O5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.93 Å) and one longer (2.64 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.80 Å. Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one MnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one MnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one MnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one MnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Mn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn2(SiO3)3 by Materials Project

Li2Mn2(SiO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.92 Å) Li–O bond length. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.10 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with four equivalent MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnSiO4 by Materials Project

Li1MnSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five equivalent MnO5 square pyramids and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.22 Å. Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO5 square pyramids, corners with three equivalent SiO4 tetrahedra, corners with five equivalent LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.32 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO5 square pyramids, corners with four equivalent LiO4 tetrahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnSi3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn(SiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn(SiO3)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3(SiO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2(SiO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2(SiO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗