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DOE OSTI2020

Materials Data on Li5TlO4 by Materials Project

Li5TlO4 is Aluminum carbonitride-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with four equivalent TlO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with two equivalent TlO4 trigonal pyramids, edges with four LiO4 tetrahedra, and an edgeedge with one TlO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. In the third Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with four equivalent TlO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (2.00 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent TlO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TlO4 trigonal pyramids and edges with six LiO4 tetrahedra. All Li–O bond lengths are 1.88 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent TlO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. Tl3+ is bonded to four O2- atoms to form TlO4 trigonal pyramids that share corners with sixteen LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.12–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Tl3+ atom to form distorted OLi4Tl trigonal bipyramids that share corners with six equivalent OLi5Tl octahedra, a cornercorner with one OLi6Tl pentagonal bipyramid, corners with two equivalent OLi4Tl trigonal bipyramids, and edges with three equivalent OLi4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–67°. In the second O2- site, O2- is bonded to six Li1+ and one Tl3+ atom to form distorted OLi6Tl pentagonal bipyramids that share corners with two equivalent OLi5Tl octahedra, a cornercorner with one OLi4Tl trigonal bipyramid, edges with four equivalent OLi5Tl octahedra, and edges with five equivalent OLi6Tl pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. In the third O2- site, O2- is bonded to five Li1+ and one Tl3+ atom to form distorted OLi5Tl octahedra that share corners with two equivalent OLi5Tl octahedra, a cornercorner with one OLi6Tl pentagonal bipyramid, corners with three equivalent OLi4Tl trigonal bipyramids, edges with four equivalent OLi5Tl octahedra, and edges with two equivalent OLi6Tl pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh3S4 by Materials Project

Rh3S4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six S atoms to form RhS6 octahedra that share corners with four equivalent RhS5 square pyramids, corners with two equivalent SRh3S tetrahedra, and edges with three RhS6 octahedra. There are a spread of Rh–S bond distances ranging from 2.34–2.39 Å. In the second Rh site, Rh is bonded to six S atoms to form RhS6 octahedra that share corners with two equivalent RhS5 square pyramids and edges with four equivalent RhS6 octahedra. There are two shorter (2.38 Å) and four longer (2.41 Å) Rh–S bond lengths. In the third Rh site, Rh is bonded to five S atoms to form RhS5 square pyramids that share corners with five RhS6 octahedra, corners with two equivalent SRh3S tetrahedra, and an edgeedge with one RhS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Rh–S bond distances ranging from 2.30–2.42 Å. In the fourth Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Rh–S bond distances ranging from 2.28–2.39 Å. There are four inequivalent S sites. In the first S site, S is bonded to three Rh and one S atom to form distorted SRh3S tetrahedra that share a cornercorner with one RhS6 octahedra, a cornercorner with one RhS5 square pyramid, and corners with twelve SRh3S tetrahedra. The corner-sharing octahedral tilt angles are 79°. The S–S bond length is 2.28 Å. In the second S site, S is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SRh4 tetrahedra. In the third S site, S is bonded to four Rh atoms to form a mixture of edge and corner-sharing SRh4 tetrahedra. In the fourth S site, S is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SRh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4GeS4 by Materials Project

Li4GeS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent GeS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.47–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 18–53°. There are a spread of Li–S bond distances ranging from 2.42–2.55 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent GeS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–2.92 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.23 Å) and one longer (2.27 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Ge4+ atom to form distorted corner-sharing SLi4Ge trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SiO4 by Materials Project

Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the second 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 1.86–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.05 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 1.98–2.34 Å. In the eighth 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 2.02–2.25 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 LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight LiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent OLi3Si tetrahedra and a cornercorner with one OLi4Si trigonal bipyramid. In the fourth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted corner-sharing OLi3Si tetrahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent OLi3Si tetrahedra and a cornercorner with one OLi4Si trigonal bipyramid. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5C3N by Materials Project

Al5C3N is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two equivalent C4- and three equivalent N3- atoms to form AlC2N3 trigonal bipyramids that share corners with two equivalent AlC4 tetrahedra, corners with six equivalent AlC2N3 trigonal bipyramids, and edges with six equivalent AlC3N trigonal pyramids. Both Al–C bond lengths are 2.31 Å. All Al–N bond lengths are 1.93 Å. In the second Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form AlC3N trigonal pyramids that share corners with three equivalent AlC4 tetrahedra, corners with seven equivalent AlC3N trigonal pyramids, and edges with three equivalent AlC2N3 trigonal bipyramids. All Al–C bond lengths are 1.95 Å. The Al–N bond length is 2.02 Å. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with nine equivalent AlC4 tetrahedra, a cornercorner with one AlC2N3 trigonal bipyramid, corners with three equivalent AlC3N trigonal pyramids, and edges with three equivalent AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.18 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with seven equivalent CAl5 trigonal bipyramids, and edges with three equivalent NAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the second C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra. N3- is bonded to five Al3+ atoms to form NAl5 trigonal bipyramids that share corners with six equivalent NAl5 trigonal bipyramids and edges with six equivalent CAl5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Si2PbO10 by Materials Project

Li10PbSi2O10 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with four LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the fourth 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 2.03–2.63 Å. In the fifth 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 1.92–2.42 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.35 Å. In the seventh 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 2.00–2.04 Å. Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.22 Å) and two longer (2.31 Å) Pb–O bond lengths. 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 LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO4 tetrahedra. 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 corners with three equivalent LiO5 square pyramids and corners with twelve LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Pb2+ atom to form distorted corner-sharing OLi5Pb octahedra. In the second O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent OLi5Pb octahedra and an edgeedge with one OLi4Si trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLi4Ca(SiO4)2 by Materials Project

Li4SrCa(SiO4)2 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pbcm 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 a cornercorner with one CaO6 octahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.05 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.44 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 CaO6 octahedra and corners with eight LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. 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 corners with four equivalent CaO6 octahedra and corners with eight LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+, two equivalent Sr2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi2PO4 by Materials Project

NaLi2PO4 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.82 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Li1+, and one P5+ atom to form distorted corner-sharing ONaLi2P trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi3PbO4 by Materials Project

KLi3PbO4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with two equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.10–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Li1+, and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SiO4 by Materials Project

Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nineteen 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 LiO6 octahedra, corners with four equivalent LiO5 square pyramids, corners with two equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 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 LiO5 square pyramid, a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two LiO6 octahedra, an edgeedge with one LiO5 square pyramid, edges with two LiO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.18 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 2.06–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.18–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.18–2.55 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.15–2.60 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–41°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.48 Å. There are seven 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 LiO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with nine LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There is one shorter (1.62 Å) and three longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with nine LiO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.65 Å) and one longer (1.70 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with eight LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with four equivalent OLi5Si octahedra, corners with two equivalent OLi5Si pentagonal pyramids, corners with four OLi4Si trigonal bipyramids, and an edgeedge with one OLi5Si pentagonal pyramid. The corner-sharing octahedral tilt angles are 67°. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si trigonal pyramids that share corners with three OLi5Si octahedra and corners with nine OLi4Si trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–68°. In the fourth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share corners with two equivalent OLi5Si octahedra, a cornercorner with one OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, corners with two equivalent OLi3Si trigonal pyramids, and edges with two equivalent OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. In the fifth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share a cornercorner with one OLi5Si octahedra, corners with two equivalent OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, a cornercorner with one OLi3Si trigonal pyramid, and edges with two OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with two equivalent OLi5Si octahedra and corners with nine OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°. In the eighth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share a cornercorner with one OLi5Si octahedra, corners with three OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, an edgeedge with one OLi5Si pentagonal pyramid, and an edgeedge with one OLi4Si trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. In the ninth O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted OLi5Si octahedra that share corners with thre

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ag6Sn3S10 by Materials Project

K2Ag6Sn3S10 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.43 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.50–2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.21 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.36–2.48 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent AgS4 trigonal pyramids. There are two shorter (2.43 Å) and two longer (2.46 Å) Sn–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SAg3Sn tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Ag1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Ag1+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Ag1+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Ag1+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi3SiO4 by Materials Project

Li3NaSiO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.78 Å. 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 four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the third 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 1.94–2.48 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi3GeO4 by Materials Project

NaLi3GeO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.20 Å. In the second 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 1.93–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.05 Å) Li–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.79 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Li1+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Li1+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three Li1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al7(CN)3 by Materials Project

Al7C3N3 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form AlCN3 tetrahedra that share corners with twelve AlCN3 tetrahedra and a cornercorner with one AlC4 trigonal pyramid. The Al–C bond length is 1.93 Å. All Al–N bond lengths are 2.01 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form corner-sharing AlN4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.99 Å) Al–N bond length. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 tetrahedra that share corners with ten AlCN3 tetrahedra and edges with three equivalent AlC4 trigonal pyramids. There are three shorter (1.92 Å) and one longer (2.19 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form distorted AlC3N tetrahedra that share corners with twelve AlN4 tetrahedra and edges with three equivalent AlC3N tetrahedra. All Al–C bond lengths are 2.11 Å. The Al–N bond length is 1.85 Å. In the fifth Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 trigonal pyramids that share corners with four AlCN3 tetrahedra, corners with six equivalent AlC4 trigonal pyramids, and edges with three equivalent AlC4 tetrahedra. There are three shorter (1.91 Å) and one longer (2.25 Å) Al–C bond lengths. In the sixth Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form distorted AlC3N tetrahedra that share corners with twelve AlCN3 tetrahedra and edges with three equivalent AlC3N tetrahedra. All Al–C bond lengths are 2.14 Å. The Al–N bond length is 1.82 Å. In the seventh Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form AlCN3 tetrahedra that share corners with ten AlN4 tetrahedra and corners with three equivalent AlC4 trigonal pyramids. The Al–C bond length is 1.96 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) Al–N bond length. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the second C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the third C4- site, C4- is bonded to six Al3+ atoms to form CAl6 octahedra that share corners with six NAl4 tetrahedra and edges with six equivalent CAl6 octahedra. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl6 octahedra and corners with nine NAl4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the second N3- site, N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with nine NAl4 tetrahedra and corners with three equivalent CAl5 trigonal bipyramids. In the third N3- site, N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl6 octahedra, corners with six equivalent NAl4 tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5C3N by Materials Project

Al5C3N is Aluminum carbonitride structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form AlCN3 tetrahedra that share corners with ten AlCN3 tetrahedra and corners with three equivalent AlC4 trigonal pyramids. The Al–C bond length is 1.96 Å. All Al–N bond lengths are 2.02 Å. In the second Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form AlC3N tetrahedra that share corners with twelve AlCN3 tetrahedra and edges with three equivalent AlC4 tetrahedra. All Al–C bond lengths are 2.12 Å. The Al–N bond length is 1.85 Å. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 trigonal pyramids that share corners with four AlCN3 tetrahedra, corners with six equivalent AlC4 trigonal pyramids, and edges with three equivalent AlC4 tetrahedra. There are three shorter (1.93 Å) and one longer (2.26 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 tetrahedra that share corners with twelve AlC3N tetrahedra, a cornercorner with one AlC4 trigonal pyramid, and edges with three equivalent AlC3N tetrahedra. There are one shorter (1.90 Å) and three longer (2.19 Å) Al–C bond lengths. In the fifth Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with ten AlCN3 tetrahedra and edges with three equivalent AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.15 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the second C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the third C4- site, C4- is bonded to six Al3+ atoms to form CAl6 octahedra that share corners with three equivalent NAl4 tetrahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with six equivalent CAl6 octahedra. N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl6 octahedra, corners with six equivalent NAl4 tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al6C3N2 by Materials Project

Al6C3N2 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form a mixture of distorted edge and corner-sharing AlC3N tetrahedra. All Al–C bond lengths are 2.14 Å. The Al–N bond length is 1.83 Å. In the second Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form corner-sharing AlCN3 tetrahedra. The Al–C bond length is 1.93 Å. All Al–N bond lengths are 2.02 Å. In the third Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form distorted AlC4 tetrahedra that share corners with ten AlCN3 tetrahedra and edges with three equivalent AlC4 tetrahedra. There are three shorter (1.93 Å) and one longer (2.21 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent NAl4 tetrahedra and edges with six equivalent CAl6 octahedra. In the second C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl6 octahedra, corners with six equivalent NAl4 tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ge(PO6)2 by Materials Project

Li10Ge(PO6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty 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 2.00–2.58 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three PO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.57 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 2.01–2.57 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, an edgeedge with one GeO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–1.97 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one PO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. In the seventh 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 1.88–2.01 Å. In the eighth 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 2.01–2.48 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.10 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 1.96–2.51 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three PO4 tetrahedra, corners with four LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the thirteenth 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 1.92–2.24 Å. In the fourteenth 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 1.91–2.18 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.11 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two GeO4 tetrahedra, corners with two PO4 tetrahedra, and corners with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with two GeO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three PO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the nineteenth 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 1.96–2.17 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with five LiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.02 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six LiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share a cornercorner with one OLi3Ge tetrahedra, corners with four OLi4Ge trigonal bipyramids, and a cornercorner with one OLi3P trigonal pyramid. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form OLi4Ge trigonal bipyramids that share corners with three OLi3P tetrahedra and corners with two OLi4Ge trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share corners with two OLi3Ge tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, a cornercorner with one OLi3Ge trigonal pyramid, and an edgeedge with one OLi3P tetrahedra. In the thirteenth O2- site, O2- is bonded to four Li1+ and one P5+ atom to form distorted OLi4P trigonal bipyramids that share corners with two equivalent OLi3P tetrahedra, corners with two OLi3P trigonal pyramids, an edgeedge with one OLi3Ge tetrahedra, and an edgeedge with one OLi4Ge trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form OLi4Ge trigonal bipyramids that share a cornercorner with one OLi3P tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and a cornercorner with one OLi3Ge trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with two OLi4Ge trigonal bipyramids, a cornercorner with one OLi3Ge trigonal pyramid, and an edgeedge with one OLi3P trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form OLi3Ge tetrahedra that share a cornercorner with one OLi3P tetrahedra, corners with three OLi4Ge trigonal bipyramids, a cornercorner with one OLi3P trigonal pyramid, and an edgeedge with one OLi4P trigonal bipyramid. In the twentieth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form OLi4Ge trigonal bipyramids that share corners with three OLi3Ge tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and an edgeedge with one OLi4P trigonal bipyramid. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to five Li1+ and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form distorted OLi3Ge trigonal pyramids that share a cornercorner with one OLi3P tetrahedra, corners with two OLi4P trigonal bipyramids, and a cornercorner with one OLi3P trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn2O3 by Materials Project

Na2Zn2O3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.64 Å. Zn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Zn2+ atoms to form corner-sharing ONa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗