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DOE OSTI2020

Materials Data on Li3Fe2(SiO4)2 by Materials Project

Li3Fe2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic Pc 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 FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.44 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 two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.96 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 FeO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with four OLi2FeSi tetrahedra and corners with two equivalent OLiFe2Si trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one Si4+ atom to form distorted corner-sharing OLiFe2Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form OLi2FeSi tetrahedra that share corners with four OLi3Si tetrahedra and corners with two equivalent OLiFe2Si trigonal pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form OLi2FeSi tetrahedra that share corners with four OLi3Si tetrahedra and corners with two equivalent OLiFe2Si trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ 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 Li3Si2(NiO4)2 by Materials Project

Li3Si2(NiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic Pc 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 NiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four NiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.11 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 two equivalent NiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to four O2- atoms to form NiO4 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 Ni–O bond distances ranging from 1.93–2.01 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to four O2- atoms to form NiO4 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 Ni–O bond distances ranging from 1.82–1.93 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 NiO4 tetrahedra and corners with six LiO4 tetrahedra. 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 four NiO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ni+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Ni+2.50+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Ni+2.50+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Ni+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2SiNi tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Ni+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2SiNi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TeO3 by Materials Project

Li2TeO3 is Clathrate-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Li2TeO3 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Te–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn by Materials Project

Sn is Clathrate structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four Sn atoms to form corner-sharing SnSn4 tetrahedra. There are a spread of Sn–Sn bond distances ranging from 2.86–2.90 Å. In the second Sn site, Sn is bonded to four equivalent Sn atoms to form corner-sharing SnSn4 tetrahedra. In the third Sn site, Sn is bonded to four Sn atoms to form corner-sharing SnSn4 tetrahedra. The Sn–Sn bond length is 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si by Materials Project

Si is Clathrate structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the second Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2(SiO4)2 by Materials Project

Li3Fe2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 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 two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the second 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 equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.08 Å) Li–O bond lengths. Fe+2.50+ is bonded to four O2- atoms to form FeO4 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 Fe–O bond distances ranging from 1.91–2.01 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 equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.67 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 four equivalent FeO4 tetrahedra and corners with six LiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2FeSi trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2Ge(SeS)2 by Materials Project

Cu2ZnGe(SeS)2 is Clathrate-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra, corners with four equivalent ZnSe2S2 tetrahedra, and corners with four equivalent GeSe2S2 tetrahedra. There are one shorter (2.43 Å) and one longer (2.46 Å) Cu–Se bond lengths. Both Cu–S bond lengths are 2.30 Å. Zn2+ is bonded to two equivalent Se2- and two S2- atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent GeSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.50 Å. There are one shorter (2.34 Å) and one longer (2.39 Å) Zn–S bond lengths. Ge4+ is bonded to two equivalent Se2- and two S2- atoms to form GeSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Ge–Se bond lengths are 2.42 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Ge–S bond lengths. Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form SeZnCu2Ge tetrahedra that share corners with four equivalent SeZnCu2Ge tetrahedra and corners with eight SZnCu2Ge tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form SZnCu2Ge tetrahedra that share corners with four equivalent SZnCu2Ge tetrahedra and corners with eight equivalent SeZnCu2Ge tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form SZnCu2Ge tetrahedra that share corners with four equivalent SZnCu2Ge tetrahedra and corners with eight equivalent SeZnCu2Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu6Sn3(SeS2)4 by Materials Project

Cu6Zn3Sn3(SeS2)4 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra, corners with four ZnSeS3 tetrahedra, and corners with four SnSeS3 tetrahedra. There are one shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four ZnSe2S2 tetrahedra, and corners with four SnSe2S2 tetrahedra. The Cu–Se bond length is 2.46 Å. All Cu–S bond lengths are 2.31 Å. In the third Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four ZnSeS3 tetrahedra, and corners with four SnSeS3 tetrahedra. The Cu–Se bond length is 2.46 Å. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.50 Å. There are one shorter (2.37 Å) and two longer (2.39 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to two Se2- and two equivalent S2- atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent SnSe2S2 tetrahedra and corners with eight CuSe2S2 tetrahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Zn–Se bond lengths. Both Zn–S bond lengths are 2.38 Å. In the third Zn2+ site, Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.50 Å. There are one shorter (2.38 Å) and two longer (2.39 Å) Zn–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to one Se2- and three S2- atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.57 Å. There are one shorter (2.48 Å) and two longer (2.49 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to two Se2- and two equivalent S2- atoms to form SnSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with eight CuSe2S2 tetrahedra. There are one shorter (2.57 Å) and one longer (2.58 Å) Sn–Se bond lengths. Both Sn–S bond lengths are 2.48 Å. In the third Sn4+ site, Sn4+ is bonded to one Se2- and three S2- atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.58 Å. There are one shorter (2.48 Å) and two longer (2.49 Å) Sn–S bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with six SeZnCu2Sn tetrahedra and corners with six SZnCu2Sn tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with six SeZnCu2Sn tetrahedra and corners with six SZnCu2Sn tetrahedra. In the fifth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si by Materials Project

Si is Clathrate-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are ten inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.44 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and one longer (2.36 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 trigonal pyramids. There are a spread of Si–Si bond distances ranging from 2.31–2.36 Å. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.65 Å. In the sixth Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.40 Å) and one longer (2.48 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing SiSi4 trigonal pyramids. The Si–Si bond length is 2.39 Å. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge by Materials Project

Ge is Clathrate-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ge atoms to form corner-sharing GeGe4 tetrahedra. All Ge–Ge bond lengths are 2.47 Å. In the second Ge site, Ge is bonded to four Ge atoms to form corner-sharing GeGe4 tetrahedra. All Ge–Ge bond lengths are 2.49 Å. In the third Ge site, Ge is bonded to four Ge atoms to form corner-sharing GeGe4 tetrahedra. There are two shorter (2.49 Å) and one longer (2.52 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4As2Cl3 by Materials Project

Cd4As2Cl3 is Clathrate-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to two As+2.50- and two equivalent Cl1- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Cd–As bond lengths. There are one shorter (2.71 Å) and one longer (2.95 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent Cl1- atoms. The Cd–As bond length is 2.61 Å. All Cd–Cl bond lengths are 2.67 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Cd2+ and one As+2.50- atom to form corner-sharing AsCd3As tetrahedra. The As–As bond length is 2.43 Å. In the second As+2.50- site, As+2.50- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. Cl1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Fe3Cu10(SnSe4)5 by Materials Project

Fe3Cu10Cd2(SnSe4)5 is Clathrate-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Fe–Se bond lengths are 2.43 Å. In the second Fe3+ site, Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Se bond lengths. There are three inequivalent Cu+1.10+ sites. In the first Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the second Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.45 Å. In the third Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. There are three inequivalent Sn+3.20+ sites. In the first Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.68 Å. In the second Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three FeSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.65 Å) Sn–Se bond lengths. In the third Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.61–2.64 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si by Materials Project

Si is Clathrate-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are twenty-one inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.35–2.45 Å. In the second Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.36 Å. In the third Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are two shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.35 Å) and two longer (2.39 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.37–2.39 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.36 Å. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.35 Å) and two longer (2.39 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the tenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.42 Å. In the eleventh Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.35 Å. In the twelfth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are one shorter (2.34 Å) and one longer (2.36 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.38 Å. In the fourteenth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.37 Å. In the fifteenth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.38 Å. In the sixteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.39 Å. In the eighteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the nineteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.37 Å. In the twentieth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twenty-first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCoCu4(SnS4)2 by Materials Project

MnCoCu4(SnS4)2 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.39 Å) Mn–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.28 Å) Co–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent CoS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent CoS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one CoS4 tetrahedra, corners with three equivalent MnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, corners with three equivalent CoS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.33 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 a cornercorner with one MnS4 tetrahedra, corners with three equivalent CoS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CoS4 tetrahedra, corners with three equivalent MnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Sn–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+, two Cu1+, and one Sn4+ atom to form corner-sharing SMnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to one Co2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCoCu2Sn tetrahedra. In the third S2- site, S2- is bonded to one Mn2+, two Cu1+, and one Sn4+ atom to form corner-sharing SMnCu2Sn tetrahedra. In the fourth S2- site, S2- is bonded to one Co2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCoCu2Sn tetrahedra. In the fifth S2- site, S2- is bonded to one Co2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCoCu2Sn tetrahedra. In the sixth S2- site, S2- is bonded to one Mn2+, two Cu1+, and one Sn4+ atom to form corner-sharing SMnCu2Sn tetrahedra. In the seventh S2- site, S2- is bonded to one Mn2+, two Cu1+, and one Sn4+ atom to form corner-sharing SMnCu2Sn tetrahedra. In the eighth S2- site, S2- is bonded to one Co2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCoCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdFeCu4(SnSe4)2 by Materials Project

FeCu4Cd(SnSe4)2 is Clathrate-derived structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.45 Å. Cu+1.25+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Cu–Se bond lengths. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.66 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.62 Å. In the second Sn3+ site, Sn3+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu+1.25+, one Cd2+, and one Sn3+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.25+, and one Sn3+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si by Materials Project

Si is Clathrate-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are seventeen inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.38 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.38 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.37 Å. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.38 Å. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two shorter (2.35 Å) and one longer (2.37 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two shorter (2.34 Å) and one longer (2.38 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and two longer (2.36 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and two longer (2.36 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.40 Å. In the eleventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.48 Å. In the twelfth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.45 Å. In the thirteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. In the fourteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the fifteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the sixteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the seventeenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C is Clathrate-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.53–1.58 Å. In the second C site, C is bonded to four C atoms to form a mixture of edge and corner-sharing CC4 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) C–C bond length.

36 MATERIALS SCIENCE↗