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DOE OSTI2020

Materials Data on Li2FeSnS4 by Materials Project

Li2FeSnS4 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 S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.49 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.31 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.46–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnSnS4 by Materials Project

Li2MnSnS4 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 S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.48 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Mn–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.43 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnSnS4 by Materials Project

Li2MnSnS4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.51 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.50 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.42 Å) Mn–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.42–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeGeS4 by Materials Project

Li2FeGeS4 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 S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.31 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.27 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2LiNbS4 by Materials Project

Cs2LiNbS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four equivalent CsS7 pentagonal bipyramids, a cornercorner with one NbS4 tetrahedra, corners with four equivalent LiS4 tetrahedra, edges with four equivalent CsS7 pentagonal bipyramids, and edges with three equivalent NbS4 tetrahedra. There are a spread of Cs–S bond distances ranging from 3.51–3.81 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.15 Å. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CsS7 pentagonal bipyramids, corners with two equivalent NbS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.49–2.54 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share a cornercorner with one CsS7 pentagonal bipyramid, corners with two equivalent LiS4 tetrahedra, edges with three equivalent CsS7 pentagonal bipyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Li1+, and one Nb5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+, two equivalent Li1+, and one Nb5+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SCs5Nb octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the fourth S2- site, S2- is bonded in a distorted linear geometry to four Cs1+, one Li1+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoS2 by Materials Project

LiCoS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent CoS6 octahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent CoS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–70°. There are a spread of Li–S bond distances ranging from 2.42–2.65 Å. Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with two equivalent CoS6 octahedra, corners with six equivalent LiS4 trigonal pyramids, edges with six equivalent CoS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Co–S bond distances ranging from 2.23–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Co3+ atoms to form distorted SLi3Co2 trigonal bipyramids that share corners with five equivalent SLiCo4 square pyramids, corners with four equivalent SLi3Co2 trigonal bipyramids, edges with three equivalent SLiCo4 square pyramids, and edges with two equivalent SLi3Co2 trigonal bipyramids. In the second S2- site, S2- is bonded to one Li1+ and four equivalent Co3+ atoms to form distorted SLiCo4 square pyramids that share corners with four equivalent SLiCo4 square pyramids, corners with five equivalent SLi3Co2 trigonal bipyramids, edges with four equivalent SLiCo4 square pyramids, and edges with three equivalent SLi3Co2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiS3 by Materials Project

Li3BiS3 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent BiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.77 Å) and three longer (2.92 Å) Bi–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuS2 by Materials Project

Li3CuS2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent LiS6 octahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 trigonal pyramids, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are two shorter (2.46 Å) and two longer (2.64 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 trigonal pyramids, edges with six equivalent LiS6 octahedra, and faces with four equivalent LiS4 trigonal pyramids. There are four shorter (2.69 Å) and two longer (2.76 Å) Li–S bond lengths. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.14 Å. S2- is bonded in a 8-coordinate geometry to seven Li1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeS2 by Materials Project

Li2FeS2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.33 Å) and one longer (2.49 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, edges with six equivalent LiS6 octahedra, edges with three equivalent LiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.62–2.93 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent FeS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Fe–S bond distances ranging from 2.34–2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and three equivalent Fe2+ atoms to form distorted edge-sharing SLi4Fe3 pentagonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeS2 by Materials Project

Li2FeS2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with six equivalent FeS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with three equivalent FeS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are three shorter (2.35 Å) and one longer (2.54 Å) Li–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent FeS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Fe–S bond lengths are 2.59 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li2Fe2S3 by Materials Project

Li2Fe2S3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with six equivalent FeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.62 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Fe–S bond distances ranging from 2.31–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to two equivalent Li1+ and three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS3 by Materials Project

Li3SbS3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–57°. There are two shorter (2.48 Å) and two longer (2.49 Å) Li–S bond lengths. Sb3+ is bonded to six equivalent S2- atoms to form distorted SbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent SbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.57 Å) and three longer (3.11 Å) Sb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VS4 by Materials Project

Li3VS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent VS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent VS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS4 by Materials Project

Li3SbS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All Sb–S bond lengths are 2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS4 by Materials Project

Li3SbS4 is Lavarevi\'{c}ite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.50 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight LiS4 tetrahedra. All Li–S bond lengths are 2.44 Å. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All Sb–S bond lengths are 2.38 Å. S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuS2 by Materials Project

Li3CuS2 is Fluorite-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with twelve equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with twelve equivalent LiS4 tetrahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.48 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiMnS2 by Materials Project

LiNaMnS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent LiS4 tetrahedra, corners with six equivalent MnS4 tetrahedra, edges with six equivalent NaS6 octahedra, edges with three equivalent LiS4 tetrahedra, and edges with three equivalent MnS4 tetrahedra. There are three shorter (2.82 Å) and three longer (2.98 Å) Na–S bond lengths. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with three equivalent MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are three shorter (2.24 Å) and one longer (2.36 Å) Li–S bond lengths. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with six equivalent MnS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are three shorter (2.25 Å) and one longer (2.31 Å) Mn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+, one Li1+, and three equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+, three equivalent Li1+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiCdS2 by Materials Project

NaLiCdS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent LiS4 tetrahedra, corners with six equivalent CdS4 tetrahedra, edges with six equivalent NaS6 octahedra, edges with three equivalent LiS4 tetrahedra, and edges with three equivalent CdS4 tetrahedra. There are three shorter (2.90 Å) and three longer (3.07 Å) Na–S bond lengths. Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with three equivalent CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are three shorter (2.47 Å) and one longer (2.91 Å) Li–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with six equivalent CdS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are one shorter (2.52 Å) and three longer (2.59 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+, one Li1+, and three equivalent Cd2+ atoms to form distorted edge-sharing SNa3LiCd3 pentagonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+, three equivalent Li1+, and one Cd2+ atom.

36 MATERIALS SCIENCE↗