cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743434
title: Materials Data on Sm2NbInO7 by Materials Project

description: Sm2InNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with two equivalent SmO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.26–2.73 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.60 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–53°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (2.16 Å) and four longer (2.20 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra and an edgeedge with one OSm2In2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing OSm2In2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+, one Nb5+, and one In3+ atom.
DOI: 10.17188/1743435
title: Materials Data on Yb3Hf by Materials Project

description: Yb3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight Yb and four equivalent Hf atoms to form YbYb8Hf4 cuboctahedra that share corners with twelve equivalent YbYb8Hf4 cuboctahedra, edges with eight equivalent HfYb12 cuboctahedra, edges with sixteen YbYb8Hf4 cuboctahedra, faces with four equivalent HfYb12 cuboctahedra, and faces with fourteen YbYb8Hf4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Yb–Yb bond lengths. All Yb–Hf bond lengths are 3.55 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Hf atoms to form YbYb8Hf4 cuboctahedra that share corners with four equivalent YbYb8Hf4 cuboctahedra, corners with eight equivalent HfYb12 cuboctahedra, edges with twenty-four YbYb8Hf4 cuboctahedra, faces with six equivalent HfYb12 cuboctahedra, and faces with twelve YbYb8Hf4 cuboctahedra. All Yb–Hf bond lengths are 3.56 Å. Hf is bonded to twelve Yb atoms to form HfYb12 cuboctahedra that share corners with four equivalent HfYb12 cuboctahedra, corners with eight equivalent YbYb8Hf4 cuboctahedra, edges with eight equivalent HfYb12 cuboctahedra, edges with sixteen equivalent YbYb8Hf4 cuboctahedra, faces with four equivalent HfYb12 cuboctahedra, and faces with fourteen YbYb8Hf4 cuboctahedra.
DOI: 10.17188/1743436
title: Materials Data on LiAlZn2 by Materials Project

description: LiZn2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiZn2Al ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Zn atoms. Both Li–Zn bond lengths are 2.65 Å. Zn is bonded in a linear geometry to one Li and one Al atom. The Zn–Al bond length is 2.66 Å. Al is bonded in a linear geometry to two equivalent Zn atoms.
DOI: 10.17188/1743437
title: Materials Data on Rb3HoO3 by Materials Project

description: Rb3HoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–2.98 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with two equivalent HoO4 tetrahedra, corners with two equivalent RbO4 trigonal pyramids, an edgeedge with one HoO4 tetrahedra, and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.84–2.97 Å. Ho3+ is bonded to four O2- atoms to form HoO4 tetrahedra that share corners with two equivalent RbO4 trigonal pyramids, an edgeedge with one HoO4 tetrahedra, and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Ho–O bond distances ranging from 2.11–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Ho3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom.
DOI: 10.17188/1743438
title: Materials Data on Cu2GeI6 by Materials Project

description: (Cu)2GeI6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight copper molecules and four GeI6 clusters. In each GeI6 cluster, Ge4+ is bonded in an octahedral geometry to six equivalent I1- atoms. All Ge–I bond lengths are 2.73 Å. I1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1743439
title: Materials Data on MnAl2Fe by Materials Project

description: MnFeAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnFeAl2 ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Al atoms. Both Mn–Al bond lengths are 2.58 Å. Fe is bonded in a linear geometry to two equivalent Al atoms. Both Fe–Al bond lengths are 2.44 Å. Al is bonded in a linear geometry to one Mn and one Fe atom.
DOI: 10.17188/1743440
title: Materials Data on LiMg2 by Materials Project

description: LiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to four equivalent Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent LiLi4Mg8 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with eighteen MgLi6Mg6 cuboctahedra, faces with ten equivalent LiLi4Mg8 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. There are two shorter (3.12 Å) and two longer (3.13 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.11–3.14 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Li and six Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent LiLi4Mg8 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with seven equivalent LiLi4Mg8 cuboctahedra, edges with eleven MgLi6Mg6 cuboctahedra, faces with six equivalent LiLi4Mg8 cuboctahedra, and faces with fourteen MgLi6Mg6 cuboctahedra. There are four shorter (3.13 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi4Mg8 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with seven MgLi6Mg6 cuboctahedra, edges with eleven equivalent LiLi4Mg8 cuboctahedra, faces with four equivalent LiLi4Mg8 cuboctahedra, and faces with sixteen MgLi6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.13 Å.
DOI: 10.17188/1743441
title: Materials Data on MnP2H6O5 by Materials Project

description: MnP2H6O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PH2O2 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.26 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P1+ site, P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P1+ atom.
DOI: 10.17188/1743442
title: Materials Data on GeCN2 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: 10.17188/1743443
title: Materials Data on GeTe2Pb by Materials Project

description: PbGeTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Te bond lengths are 3.17 Å. Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with six equivalent GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Te bond lengths are 3.17 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four equivalent Pb2+ and two equivalent Ge2+ atoms to form a mixture of corner and edge-sharing TeGe2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to two equivalent Pb2+ and four equivalent Ge2+ atoms to form TeGe4Pb2 octahedra that share corners with six equivalent TeGe4Pb2 octahedra and edges with twelve TeGe2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1743444
title: Materials Data on FeOF 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: 10.17188/1743445
title: Materials Data on LiH2BrO5 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: 10.17188/1743446
title: Materials Data on Rb2BiMoPO8 by Materials Project

description: Rb2Bi(PO4)(MoO4) crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.30 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (1.82 Å) Mo–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.63 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Mo6+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Bi3+, and one P5+ atom.
DOI: 10.17188/1743447
title: Materials Data on Li4Mn3Cu3(WO8)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: 10.17188/1743448
title: Materials Data on LiMn2(PO4)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: 10.17188/1743451
title: Materials Data on LiNi2O2F 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: 10.17188/1743452
title: Materials Data on Er2AgHg by Materials Project

description: Er2AgHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Hg atoms. All Er–Ag bond lengths are 3.16 Å. All Er–Hg bond lengths are 3.16 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1743453
title: Materials Data on LiNbAs2 by Materials Project

description: LiNbAs2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent LiAs4 tetrahedra and corners with eight equivalent NbAs4 tetrahedra. All Li–As bond lengths are 2.64 Å. Nb5+ is bonded to four equivalent As3- atoms to form NbAs4 tetrahedra that share corners with four equivalent NbAs4 tetrahedra and corners with eight equivalent LiAs4 tetrahedra. All Nb–As bond lengths are 2.49 Å. As3- is bonded to two equivalent Li1+ and two equivalent Nb5+ atoms to form corner-sharing AsLi2Nb2 tetrahedra.
DOI: 10.17188/1743454
title: Materials Data on NiP4O11 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: 10.17188/1743456
title: Materials Data on Nd5Ge3O13 by Materials Project

description: Nd5Ge3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.91 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.80 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd+2.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd+2.80+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Ge4+ atom.
DOI: 10.17188/1743457
title: Materials Data on KFe2P2O11 by Materials Project

description: KFe2P2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–2.97 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 2.01 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Fe, and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Fe and one O atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom.
DOI: 10.17188/1743458
title: Materials Data on Na3Ga by Materials Project

description: Na3Ga is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing NaGa4 cuboctahedra. There are two shorter (3.41 Å) and two longer (3.44 Å) Na–Ga bond lengths. Ga is bonded to twelve equivalent Na atoms to form a mixture of face and corner-sharing GaNa12 cuboctahedra.
DOI: 10.17188/1743459
title: Materials Data on InHg3 by Materials Project

description: Hg3In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hg is bonded in a distorted see-saw-like geometry to four equivalent In atoms. There are two shorter (3.36 Å) and two longer (3.39 Å) Hg–In bond lengths. In is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing InHg12 cuboctahedra.
DOI: 10.17188/1743460
title: Materials Data on Ba(NiAs)2 by Materials Project

description: BaNi2As2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are four shorter (3.42 Å) and four longer (3.50 Å) Ba–As bond lengths. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.35–2.38 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1743461
title: Materials Data on LiCr4InS8 by Materials Project

description: LiCr4InS8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are three shorter (2.35 Å) and one longer (2.49 Å) Li–S bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent CrS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.50 Å. In the second Cr3+ site, Cr3+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are three shorter (2.33 Å) and one longer (2.39 Å) Cr–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent CrS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.57 Å) and three longer (2.66 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one In3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Cr3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one In3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Cr3+ atoms.