cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654594
title: Materials Data on BaPrTaCoO6 by Materials Project

description: BaPrCoTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.15 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–3.01 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of Ta–O bond distances ranging from 1.98–2.04 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of Co–O bond distances ranging from 2.11–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Pr3+, one Ta5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, one Ta5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, one Ta5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Pr3+, one Ta5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Pr3+, one Ta5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pr3+, one Ta5+, and one Co2+ atom.
DOI: 10.17188/1654595
title: Materials Data on Na3InCl6 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: 10.17188/1654596
title: Materials Data on Na3Fe2(PO4)3 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: 10.17188/1654597
title: Materials Data on MnNi(BiO3)2 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: 10.17188/1654598
title: Materials Data on Cs2MnV2(BrO3)2 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: 10.17188/1654599
title: Materials Data on HoAsSe by Materials Project

description: HoAsSe is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are a spread of Ho–As bond distances ranging from 3.06–3.17 Å. There are a spread of Ho–Se bond distances ranging from 2.89–3.03 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.56–2.97 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Ho3+ atoms.
DOI: 10.17188/1654600
title: Materials Data on Li2V5CuO12 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: 10.17188/1654601
title: Materials Data on Mo3S13N2O by Materials Project

description: Mo3N2S13O crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Mo3N2S13O ribbon oriented in the (0, 1, 0) direction. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven S2- atoms to form face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.57 Å. In the second Mo6+ site, Mo6+ is bonded to seven S2- atoms to form face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.54 Å. In the third Mo6+ site, Mo6+ is bonded to seven S2- atoms to form distorted face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N5+ site, N5+ is bonded in a distorted water-like geometry to one S2- and one O2- atom. The N–S bond length is 2.35 Å. The N–O bond length is 1.16 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+, one S2-, and one O2- atom. The S–S bond length is 2.00 Å. The S–O bond length is 3.00 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.04 Å. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.04 Å. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.04 Å. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one Mo6+, one N5+, and one S2- atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Mo6+, one N5+, and one S2- atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+, one S2-, and one O2- atom. The S–O bond length is 3.37 Å. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo6+, one S2-, and one O2- atom. The S–S bond length is 2.03 Å. The S–O bond length is 3.46 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+ and one S2- atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+ and one S2- atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. O2- is bonded in a single-bond geometry to one N5+ and three S2- atoms.
DOI: 10.17188/1654602
title: Materials Data on Er(CuS)3 by Materials Project

description: ErCu3S3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Er–S bond lengths are 2.72 Å. In the second Er3+ site, Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Er–S bond lengths are 2.72 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four ErS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two ErS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are a spread of Cu–S bond distances ranging from 2.33–2.41 Å. S2- is bonded in a 6-coordinate geometry to two Er3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1654603
title: Materials Data on Tl2FeCu3Te4 by Materials Project

description: FeCu3Tl2Te4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Te2- atoms to form FeTe4 tetrahedra that share corners with four equivalent FeTe4 tetrahedra and edges with four equivalent CuTe4 tetrahedra. All Fe–Te bond lengths are 2.62 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.63 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with four equivalent FeTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are four shorter (3.58 Å) and four longer (3.65 Å) Tl–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent Fe3+, two equivalent Cu1+, and four equivalent Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Cu1+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1654604
title: Materials Data on PrC2BrO7 by Materials Project

description: PrC2O7Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.28–2.89 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pr3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pr3+ and one Br5+ atom. The O–Br bond length is 1.94 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Br5+ atom. The O–Br bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. Br5+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms.
DOI: 10.17188/1654605
title: Materials Data on Gd2InAg by Materials Project

description: Gd2AgIn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent In atoms. All Gd–Ag bond lengths are 3.18 Å. All Gd–In bond lengths are 3.32 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1654606
title: Materials Data on ScFeGe2 by Materials Project

description: ScFeGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to one Fe and eight Ge atoms. The Sc–Fe bond length is 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.72–2.99 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to two equivalent Fe and seven Ge atoms. Both Sc–Fe bond lengths are 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.76–2.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Fe and six Ge atoms. The Fe–Fe bond length is 2.63 Å. There are a spread of Fe–Ge bond distances ranging from 2.40–2.57 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Ge atoms to form a mixture of distorted edge and face-sharing FeSc4Fe2Ge6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.49–2.54 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Fe, and one Ge atom. The Ge–Ge bond length is 2.54 Å.
DOI: 10.17188/1654608
title: Materials Data on H4CN4O 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: 10.17188/1654609
title: Materials Data on Li2MgCo3O8 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: 10.17188/1654610
title: Materials Data on RbCr(SO10)2 by Materials Project

description: RbCrO12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight sulfuric acid molecules and one RbCrO12 framework. In the RbCrO12 framework, Rb is bonded in a distorted cuboctahedral geometry to six equivalent O atoms. All Rb–O bond lengths are 3.20 Å. Cr is bonded in an octahedral geometry to six equivalent O atoms. All Cr–O bond lengths are 2.10 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a water-like geometry to one Rb and one O atom.
DOI: 10.17188/1654611
title: Materials Data on Ba3Te by Materials Project

description: Ba3Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Te atoms to form a mixture of distorted corner, edge, and face-sharing BaBa8Te4 cuboctahedra. There are four shorter (3.79 Å) and four longer (4.29 Å) Ba–Ba bond lengths. All Ba–Te bond lengths are 4.29 Å. In the second Ba site, Ba is bonded in a square co-planar geometry to eight equivalent Ba and four equivalent Te atoms. All Ba–Te bond lengths are 3.79 Å. Te is bonded in a square co-planar geometry to twelve Ba atoms.
DOI: 10.17188/1654612
title: Materials Data on Li7Cu2N3 by Materials Project

description: Li7Cu2N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.87 Å. Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.85 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. The N–Li bond length is 1.87 Å. The N–Cu bond length is 1.85 Å. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. In the third N3- site, N3- is bonded to six equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of corner and edge-sharing NLi6Cu2 hexagonal bipyramids.
DOI: 10.17188/1654614
title: Materials Data on MgSc4(FeO3)4 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: 10.17188/1654615
title: Materials Data on Eu2HgSb by Materials Project

description: Eu2HgSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Sb atoms. All Eu–Hg bond lengths are 3.40 Å. All Eu–Sb bond lengths are 3.40 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Sb is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1654616
title: Materials Data on Hf2CuSi3 by Materials Project

description: (HfSi)2CuSi crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one copper molecule, one silicon molecule, and two HfSi clusters. In each HfSi cluster, Hf is bonded in a single-bond geometry to one Si atom. The Hf–Si bond length is 2.31 Å. Si is bonded in a single-bond geometry to one Hf atom.
DOI: 10.17188/1654617
title: Materials Data on ErTmRu2 by Materials Project

description: TmErRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Tm–Ru bond lengths are 2.92 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Er–Ru bond lengths are 2.92 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Er atoms.
DOI: 10.17188/1654618
title: Materials Data on V2CuO8 by Materials Project

description: V2CuO8 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one V2CuO8 sheet oriented in the (0, 1, 0) direction. V is bonded to four O atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–1.81 Å. Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.75 Å) and two longer (1.85 Å) Cu–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent V atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one V and one Cu atom. In the third O site, O is bonded in a linear geometry to two equivalent V atoms. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one Cu atom.
DOI: 10.17188/1654619
title: Materials Data on Cs5(SO4)4 by Materials Project

description: Cs5(SO4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.46–3.68 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.29 Å. In the third Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.60 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to four Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to four Cs and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cs and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom.
DOI: 10.17188/1654620
title: Materials Data on B by Materials Project

description: B is BCT5-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å. In the second B site, B is bonded in a 5-coordinate geometry to five B atoms. Both B–B bond lengths are 1.77 Å.
DOI: 10.17188/1654621
title: Materials Data on Sm2InCuS5 by Materials Project

description: Sm2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.12 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.19 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–74°. There are a spread of Cu–S bond distances ranging from 2.27–2.48 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sm3+ and one In3+ atom to form distorted SSm4In square pyramids that share corners with six SSm4Cu trigonal bipyramids, edges with two equivalent SSm4In square pyramids, and edges with nine SSm3In2 trigonal bipyramids. In the second S2- site, S2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with eleven SSm3In2 trigonal bipyramids, edges with four equivalent SSm4In square pyramids, and edges with three SSm4Cu trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with two equivalent SSm4In square pyramids, corners with nine SSm3In2 trigonal bipyramids, edges with three equivalent SSm4In square pyramids, and edges with six SSm3In2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Sm3+ and one Cu1+ atom to form distorted SSm4Cu trigonal bipyramids that share corners with four equivalent SSm4In square pyramids, corners with six SSm3In2 trigonal bipyramids, edges with two equivalent SSm4In square pyramids, and edges with five SSm4Cu trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sm3+, three equivalent Cu1+, and one In3+ atom.