cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663028
title: Materials Data on SmCo2Cu3 by Materials Project

description: SmCo2Cu3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a distorted hexagonal planar geometry to six equivalent Co and twelve equivalent Cu atoms. All Sm–Co bond lengths are 2.86 Å. All Sm–Cu bond lengths are 3.22 Å. Co is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Cu atoms. All Co–Cu bond lengths are 2.51 Å. Cu is bonded to four equivalent Sm, four equivalent Co, and four equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuSm4Co4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.47 Å.
DOI: 10.17188/1663030
title: Materials Data on Tl3In3SnSe8 by Materials Project

description: Tl3In3SnSe8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.77 Å) and two longer (2.83 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a distorted tetrahedral geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.70–2.76 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.80–2.90 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.22 Å) and two longer (3.31 Å) In–Se bond lengths. Sn4+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are two shorter (2.80 Å) and two longer (3.06 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Tl1+, two equivalent In3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Tl1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+, one In3+, and one Sn4+ atom.
DOI: 10.17188/1663031
title: Materials Data on Sr4VN4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663032
title: Materials Data on CrInCoS4 by Materials Project

description: CoInCrS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Cr–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are two shorter (2.27 Å) and two longer (2.34 Å) Co–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.60 Å) and two longer (2.62 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Co2+, and one In3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Co2+, and two equivalent In3+ atoms.
DOI: 10.17188/1663033
title: Materials Data on Ca2InGa by Materials Project

description: Ca2InGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2InGa ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one In and one Ga atom. The Ca–In bond length is 3.06 Å. The Ca–Ga bond length is 2.95 Å. In is bonded in a linear geometry to two equivalent Ca atoms. Ga is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1663034
title: Materials Data on Er5(MoO6)2 by Materials Project

description: Er5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one ErO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Er–O bond distances ranging from 2.28–2.39 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–O bond distances ranging from 2.29–2.45 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.26 Å) and four longer (2.34 Å) Er–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Mo+4.50+ atom to form a mixture of distorted corner and edge-sharing OEr3Mo tetrahedra. In the second O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Er3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Er3+ and two equivalent Mo+4.50+ atoms.
DOI: 10.17188/1663035
title: Materials Data on Ca2GaSi2O7 by Materials Project

description: Ca2GaSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.74 Å. Ga2+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.99 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ga2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom.
DOI: 10.17188/1663036
title: Materials Data on La3Nb(ClO2)3 by Materials Project

description: La3Nb(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to six equivalent O and four equivalent Cl atoms. There are a spread of La–O bond distances ranging from 2.44–2.70 Å. There are three shorter (3.06 Å) and one longer (3.11 Å) La–Cl bond lengths. Nb is bonded in a distorted pentagonal pyramidal geometry to six equivalent O atoms. All Nb–O bond lengths are 2.02 Å. O is bonded to three equivalent La and one Nb atom to form a mixture of edge and corner-sharing OLa3Nb tetrahedra. Cl is bonded in a see-saw-like geometry to four equivalent La atoms.
DOI: 10.17188/1663037
title: Materials Data on Al2Si2O9 by Materials Project

description: Al2Si2O9 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Al2Si2O9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the eighth O site, O is bonded in a water-like geometry to two Al atoms. In the ninth O site, O is bonded in a water-like geometry to two Al atoms.
DOI: 10.17188/1663038
title: Materials Data on TbBiRh by Materials Project

description: TbRhBi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Rh and six equivalent Bi atoms. There are four shorter (3.08 Å) and one longer (3.10 Å) Tb–Rh bond lengths. There are two shorter (3.26 Å) and four longer (3.38 Å) Tb–Bi bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Bi atoms. All Rh–Bi bond lengths are 2.85 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Bi atoms. All Rh–Bi bond lengths are 2.88 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Tb and four Rh atoms.
DOI: 10.17188/1663040
title: Materials Data on SrLaMnFeO6 by Materials Project

description: SrLaMnFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–3.01 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are two shorter (2.00 Å) and four longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mn4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mn4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Fe3+ atom.
DOI: 10.17188/1663041
title: Materials Data on HoAl7Fe5 by Materials Project

description: HoFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Ho–Fe bond distances ranging from 3.19–3.33 Å. There are a spread of Ho–Al bond distances ranging from 2.88–3.19 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.48–2.66 Å. In the second Fe site, Fe is bonded to two equivalent Ho, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeHo2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.61–2.69 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ho, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Ho, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Ho, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.80 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.69 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, five Fe, and five Al atoms.
DOI: 10.17188/1663042
title: Materials Data on CsAlSiO4 by Materials Project

description: CsAlSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.42 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Cs1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1663044
title: Materials Data on C2S by Materials Project

description: C2S crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of ten methane molecules and two C11S8 clusters. In each C11S8 cluster, there are five inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a 3-coordinate geometry to two S2- atoms. Both C–S bond lengths are 1.75 Å. In the second C1+ site, C1+ is bonded in a 3-coordinate geometry to one C1+ and two S2- atoms. The C–C bond length is 1.39 Å. Both C–S bond lengths are 1.75 Å. In the third C1+ site, C1+ is bonded in a 3-coordinate geometry to one C1+ atom. In the fourth C1+ site, C1+ is bonded in a 3-coordinate geometry to one C1+ atom. The C–C bond length is 1.39 Å. In the fifth C1+ site, C1+ is bonded in a 3-coordinate geometry to one C1+ atom. The C–C bond length is 1.39 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. Both S–C bond lengths are 1.75 Å. In the second S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. The S–C bond length is 1.75 Å. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two equivalent C1+ atoms. Both S–C bond lengths are 1.75 Å. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. Both S–C bond lengths are 1.75 Å. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. Both S–C bond lengths are 1.75 Å. In the seventh S2- site, S2- is bonded in an L-shaped geometry to two equivalent C1+ atoms. Both S–C bond lengths are 1.75 Å. In the eighth S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. The S–C bond length is 1.75 Å.
DOI: 10.17188/1663045
title: Materials Data on KY by Materials Project

description: KY is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K is bonded to six equivalent K and six equivalent Y atoms to form KK6Y6 cuboctahedra that share corners with eighteen equivalent KK6Y6 cuboctahedra, edges with six equivalent KK6Y6 cuboctahedra, edges with twelve equivalent YK6Y6 cuboctahedra, faces with eight equivalent KK6Y6 cuboctahedra, and faces with twelve equivalent YK6Y6 cuboctahedra. All K–K bond lengths are 3.67 Å. All K–Y bond lengths are 4.16 Å. Y is bonded to six equivalent K and six equivalent Y atoms to form YK6Y6 cuboctahedra that share corners with eighteen equivalent YK6Y6 cuboctahedra, edges with six equivalent YK6Y6 cuboctahedra, edges with twelve equivalent KK6Y6 cuboctahedra, faces with eight equivalent YK6Y6 cuboctahedra, and faces with twelve equivalent KK6Y6 cuboctahedra. All Y–Y bond lengths are 3.67 Å.
DOI: 10.17188/1663046
title: Materials Data on H5NO by Materials Project

description: NH4OH crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and sixteen water molecules.
DOI: 10.17188/1663047
title: Materials Data on InGe2P(H3C)8 by Materials Project

description: In(CH3)2(Ge(CH3)3)2P crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethylindium molecules, two phosphine molecules, and four trimethylgermane molecules.
DOI: 10.17188/1663048
title: Materials Data on Ta2CrTc by Materials Project

description: Ta2CrTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2CrTc ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Cr and one Tc atom. The Ta–Cr bond length is 2.66 Å. The Ta–Tc bond length is 2.25 Å. Cr is bonded in a linear geometry to two equivalent Ta atoms. Tc is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1663049
title: Materials Data on NaIn3S5 by Materials Project

description: NaIn3S5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.88–3.28 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 4–59°. There are a spread of In–S bond distances ranging from 2.55–2.96 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of In–S bond distances ranging from 2.64–2.77 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.54 Å) and four longer (2.75 Å) In–S bond lengths. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.64 Å) and two longer (2.74 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Na1+ and three In3+ atoms to form distorted SNa2In3 trigonal bipyramids that share corners with two equivalent SNa2In3 square pyramids, corners with five SNa2In3 trigonal bipyramids, edges with two equivalent SNaIn5 octahedra, an edgeedge with one SNa2In3 square pyramid, and edges with four SNa2In3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Na1+ and three In3+ atoms to form distorted SNa2In3 trigonal bipyramids that share corners with two equivalent SNaIn5 octahedra, corners with four equivalent SNa2In3 square pyramids, corners with three equivalent SNa2In3 trigonal bipyramids, edges with two equivalent SNaIn5 octahedra, edges with two equivalent SNa2In3 square pyramids, and edges with three SNa2In3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the fourth S2- site, S2- is bonded to two equivalent Na1+ and three In3+ atoms to form SNa2In3 square pyramids that share a cornercorner with one SNa2In3 square pyramid, corners with six SNa2In3 trigonal bipyramids, edges with four equivalent SNaIn5 octahedra, edges with two equivalent SNa2In3 square pyramids, and edges with three SNa2In3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Na1+ and five In3+ atoms to form SNaIn5 octahedra that share corners with two equivalent SNaIn5 octahedra, corners with two equivalent SNa2In3 trigonal bipyramids, edges with three equivalent SNaIn5 octahedra, edges with four equivalent SNa2In3 square pyramids, and edges with four SNa2In3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°.