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DOE OSTI2020

Materials Data on KLaSiS4 by Materials Project

KLaSiS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.62 Å. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent LaS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.90–3.12 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one LaS7 pentagonal bipyramid and edges with three equivalent LaS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.10–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one La3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent La3+, and one Si4+ atom.

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Materials Data on KSiBiS4 by Materials Project

KBiSiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.56 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with three equivalent BiS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.78–3.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+, one Si4+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SK3SiBi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Si4+, and two equivalent Bi3+ atoms.

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Materials Data on Cu2SiS3 by Materials Project

Cu2SiS3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.33 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with ten equivalent CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra.

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Materials Data on ZnCu2SiS4 by Materials Project

Cu2ZnSiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.39 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.15–2.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra.

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Materials Data on CsTmSiS4 by Materials Project

CsTmSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–3.90 Å. Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent TmS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent TmS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Tm–S bond distances ranging from 2.75–2.94 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one TmS7 pentagonal bipyramid and edges with three equivalent TmS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Tm3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Tm3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and one Si4+ atom.

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Materials Data on FeCu2SiS4 by Materials Project

FeCu2SiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.34 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.17 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the second S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the third S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra.

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Materials Data on CsHoSiS4 by Materials Project

CsHoSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.87 Å. Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent HoS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent HoS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Ho–S bond distances ranging from 2.78–2.98 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one HoS7 pentagonal bipyramid and edges with three equivalent HoS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ho3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Ho3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaGa2SiS6 by Materials Project

BaGa2SiS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.47–3.78 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.34 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four GaS4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Ba2+, one Ga3+, and one Si4+ atom.

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Materials Data on Cu2SiHgS4 by Materials Project

Cu2HgSiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.34 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.59–2.61 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form distorted corner-sharing SCu2SiHg tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form corner-sharing SCu2SiHg tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form corner-sharing SCu2SiHg tetrahedra.

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Materials Data on SiS2 by Materials Project

SiS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing SiS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing SiS4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.17 Å) Si–S bond lengths. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing SiS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two Si4+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Si4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Si4+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Si4+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Si4+ atoms.

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Materials Data on SiAg2S3 by Materials Project

Ag2SiS3 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first 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 2.59–2.80 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with five equivalent SiS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.54–3.03 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with five equivalent AgS4 trigonal pyramids and an edgeedge with one SiS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.19 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one Si4+ atom to form distorted corner-sharing SSiAg3 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Si4+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom.

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Materials Data on CsDySiS4 by Materials Project

CsDySiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.89 Å. Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with two equivalent DyS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent DyS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Dy–S bond distances ranging from 2.78–2.97 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one DyS7 pentagonal bipyramid and edges with three equivalent DyS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Dy3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Dy3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and one Si4+ atom.

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Materials Data on CsEuSiS4 by Materials Project

CsEuSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.89 Å. Eu3+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with two equivalent EuS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Eu–S bond distances ranging from 2.88–3.03 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one EuS7 pentagonal bipyramid and edges with three equivalent EuS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Eu3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Eu3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Eu3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Eu3+, and one Si4+ atom.

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Materials Data on GaSi(MoS2)4 by Materials Project

GaSi(MoS2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+2.25+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.36 Å) and three longer (2.93 Å) Mo–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra. All Ga–S bond lengths are 2.50 Å. Si4+ is bonded to four equivalent S2- atoms to form SiS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All Si–S bond lengths are 2.09 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to three equivalent Mo+2.25+, one Ga3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.25+ atoms.

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Materials Data on Na2Si2S5 by Materials Project

Na2Si2S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.96–3.39 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.88–3.45 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form corner-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.06–2.17 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form corner-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.08–2.17 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Na1+ and two Si4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to three Na1+ and one Si4+ atom to form distorted corner-sharing SNa3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Si4+ atoms.

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Materials Data on Cu2SiPbS4 by Materials Project

Cu2PbSiS4 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.21 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. All Si–S bond lengths are 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Si4+ atom.

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Materials Data on Nd3SiS6Cl by Materials Project

Nd3SiS6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share edges with two equivalent SiS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.79–3.00 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.09 Å. There are one shorter (2.93 Å) and one longer (2.94 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.25 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Nd–S bond distances ranging from 2.77–3.34 Å. The Nd–Cl bond length is 2.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.13 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share edges with two equivalent NdS7 pentagonal bipyramids. There are three shorter (2.13 Å) and one longer (2.16 Å) Si–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the eighth S2- site, S2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SNd3Si trigonal pyramids. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.

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Materials Data on Li2SiSnS4 by Materials Project

Li2SnSiS4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 trigonal pyramids that share corners with four equivalent SiS4 tetrahedra and corners with four equivalent LiS4 trigonal pyramids. All Li–S bond lengths are 2.45 Å. Sn2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.07 Å) and four longer (3.17 Å) Sn–S bond lengths. Si4+ is bonded to four equivalent S2- atoms to form SiS4 tetrahedra that share corners with eight equivalent LiS4 trigonal pyramids. All Si–S bond lengths are 2.14 Å. S2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Sn2+, and one Si4+ atom.

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