cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698605
title: Materials Data on Li3Mn4(BO3)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: 10.17188/1698606
title: Materials Data on Dy5SbPt2 by Materials Project

description: Dy5Pt2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Pt and two equivalent Sb atoms to form distorted corner-sharing DySb2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Dy–Pt bond lengths are 3.00 Å. Both Dy–Sb bond lengths are 3.42 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Sb atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Dy–Pt bond lengths. Both Dy–Sb bond lengths are 3.29 Å. Pt is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded in a distorted q6 geometry to ten Dy atoms.
DOI: 10.17188/1698607
title: Materials Data on Yb2MgS4 by Materials Project

description: MgYb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mg–S bond distances ranging from 2.39–3.09 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.84–3.11 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing YbS6 pentagonal pyramids. There are a spread of Yb–S bond distances ranging from 2.74–2.88 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+, three Yb3+, and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Mg2+ and three Yb3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Yb3+ atoms.
DOI: 10.17188/1698608
title: Materials Data on Li9Fe4(SiO5)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: 10.17188/1698609
title: Materials Data on Mn(FeO2)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: 10.17188/1698610
title: Materials Data on La2ReNiO6 by Materials Project

description: La2NiReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent NiO6 octahedra. All La–O bond lengths are 2.82 Å. Re4+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.99 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+, one Re4+, and one Ni2+ atom.
DOI: 10.17188/1698611
title: Materials Data on LiMgPb2 by Materials Project

description: LiMgPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMgPb2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pb atoms. Both Li–Pb bond lengths are 2.78 Å. Mg is bonded in a linear geometry to two equivalent Pb atoms. Both Mg–Pb bond lengths are 2.83 Å. Pb is bonded in a linear geometry to one Li and one Mg atom.
DOI: 10.17188/1698612
title: Materials Data on PtN3O4 by Materials Project

description: (PtON1)3N2NONO2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four nitric acid molecules, two nitrous acid molecules, two nitroxyl molecules, and two PtON1 clusters. In each PtON1 cluster, there are three inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded in a 3-coordinate geometry to one N1+ and two O2- atoms. The Pt–N bond length is 1.75 Å. There are one shorter (1.94 Å) and one longer (2.10 Å) Pt–O bond lengths. In the second Pt5+ site, Pt5+ is bonded in a distorted T-shaped geometry to one N1+ and two O2- atoms. The Pt–N bond length is 1.74 Å. There are one shorter (1.89 Å) and one longer (2.14 Å) Pt–O bond lengths. In the third Pt5+ site, Pt5+ is bonded in a T-shaped geometry to one N1+ and two O2- atoms. The Pt–N bond length is 1.72 Å. There is one shorter (1.86 Å) and one longer (2.04 Å) Pt–O bond length. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one Pt5+ atom. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Pt5+ atom. In the third N1+ site, N1+ is bonded in a single-bond geometry to one Pt5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pt5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Pt5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pt5+ atoms.
DOI: 10.17188/1698613
title: Materials Data on NaSbO7 by Materials Project

description: NaSbO5O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one NaSbO5 framework. In the NaSbO5 framework, Na is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.41 Å) and two longer (2.69 Å) Na–O bond lengths. Sb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sb–O bond distances ranging from 1.87–2.45 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sb and two equivalent O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Sb atom. In the third O site, O is bonded in an L-shaped geometry to one Sb and one O atom.
DOI: 10.17188/1698614
title: Materials Data on SnGe3 by Materials Project

description: Sn1Ge3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sn is bonded to twelve equivalent Ge atoms to form a mixture of face and corner-sharing SnGe12 cuboctahedra. All Sn–Ge bond lengths are 3.13 Å. Ge is bonded in a distorted square co-planar geometry to four equivalent Sn atoms.
DOI: 10.17188/1698616
title: Materials Data on LiFe2F5 by Materials Project

description: LiFe2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.49 Å. Fe2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–F bond distances ranging from 1.99–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Fe2+ atoms.
DOI: 10.17188/1698617
title: Materials Data on Pu2US5 by Materials Project

description: Pu2US5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pu–S bond distances ranging from 2.75–2.93 Å. U4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of U–S bond distances ranging from 2.61–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pu3+ and two equivalent U4+ atoms. In the second S2- site, S2- is bonded to four equivalent Pu3+ and one U4+ atom to form a mixture of distorted corner and edge-sharing SPu4U trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Pu3+ and one U4+ atom to form a mixture of corner, edge, and face-sharing SPu4U square pyramids. In the fourth S2- site, S2- is bonded to four equivalent Pu3+ and one U4+ atom to form a mixture of distorted corner, edge, and face-sharing SPu4U square pyramids.
DOI: 10.17188/1698619
title: Materials Data on NdMgS3 by Materials Project

description: MgNdS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form distorted MgS6 octahedra that share corners with four equivalent NdS6 pentagonal pyramids, edges with three equivalent MgS6 octahedra, and edges with four equivalent NdS6 pentagonal pyramids. There are a spread of Mg–S bond distances ranging from 2.55–2.88 Å. Nd3+ is bonded to six S+1.67- atoms to form distorted NdS6 pentagonal pyramids that share corners with four equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, an edgeedge with one NdS6 pentagonal pyramid, and a faceface with one NdS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of Nd–S bond distances ranging from 2.77–3.00 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Nd3+ atoms. In the second S+1.67- site, S+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Nd3+ atoms.
DOI: 10.17188/1698620
title: Materials Data on RbNbN2 by Materials Project

description: RbNbN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.14–3.57 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. All Nb–N bond lengths are 1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.96 Å) Nb–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1698621
title: Materials Data on AgCNO by Materials Project

description: AgNCO crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ag1+ is bonded in a square co-planar geometry to two equivalent C4+ and two equivalent N3- atoms. Both Ag–C bond lengths are 2.12 Å. Both Ag–N bond lengths are 2.03 Å. C4+ is bonded in a square co-planar geometry to two equivalent Ag1+ and two equivalent O2- atoms. Both C–O bond lengths are 2.03 Å. N3- is bonded to two equivalent Ag1+ and four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NAg2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and two longer (2.50 Å) N–O bond lengths. O2- is bonded to two equivalent C4+ and four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing OC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1698622
title: Materials Data on Pr(Al5Fe)2 by Materials Project

description: Pr(FeAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Pr–Fe bond lengths are 3.47 Å. There are a spread of Pr–Al bond distances ranging from 3.18–3.68 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Pr and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.56–2.75 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Pr, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–3.03 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Pr, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.86 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.91 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Fe, and eight Al atoms. There are one shorter (2.63 Å) and one longer (2.86 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Pr, two equivalent Fe, and nine Al atoms. The Al–Al bond length is 2.71 Å.
DOI: 10.17188/1698623
title: Materials Data on Li3Ti2(NiO4)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: 10.17188/1698624
title: Materials Data on TmMgS3 by Materials Project

description: MgTmS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.67- atoms to form MgS6 octahedra that share corners with nine equivalent TmS6 octahedra, edges with three equivalent MgS6 octahedra, and a faceface with one TmS6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are three shorter (2.56 Å) and three longer (2.66 Å) Mg–S bond lengths. Tm3+ is bonded to six equivalent S+1.67- atoms to form TmS6 octahedra that share corners with nine equivalent MgS6 octahedra, edges with three equivalent TmS6 octahedra, and a faceface with one MgS6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are three shorter (2.66 Å) and three longer (2.71 Å) Tm–S bond lengths. S+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Tm3+ atoms.
DOI: 10.17188/1698625
title: Materials Data on TbPu by Materials Project

description: PuTb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Tb atoms to form PuTb6Pu6 cuboctahedra that share corners with eighteen equivalent PuTb6Pu6 cuboctahedra, edges with six equivalent PuTb6Pu6 cuboctahedra, edges with twelve equivalent TbTb6Pu6 cuboctahedra, faces with eight equivalent PuTb6Pu6 cuboctahedra, and faces with twelve equivalent TbTb6Pu6 cuboctahedra. All Pu–Pu bond lengths are 3.55 Å. All Pu–Tb bond lengths are 3.58 Å. Tb is bonded to six equivalent Pu and six equivalent Tb atoms to form TbTb6Pu6 cuboctahedra that share corners with eighteen equivalent TbTb6Pu6 cuboctahedra, edges with six equivalent TbTb6Pu6 cuboctahedra, edges with twelve equivalent PuTb6Pu6 cuboctahedra, faces with eight equivalent TbTb6Pu6 cuboctahedra, and faces with twelve equivalent PuTb6Pu6 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å.
DOI: 10.17188/1698626
title: Materials Data on KOsNO3 by Materials Project

description: KOsNO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.89–2.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.94 Å) and one longer (3.03 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.90–2.97 Å. There are two inequivalent Os8+ sites. In the first Os8+ site, Os8+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Os–N bond length is 1.70 Å. There is one shorter (1.76 Å) and two longer (1.77 Å) Os–O bond length. In the second Os8+ site, Os8+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Os–N bond length is 1.71 Å. There is one shorter (1.76 Å) and two longer (1.77 Å) Os–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom.
DOI: 10.17188/1698627
title: Materials Data on CaEu3 by Materials Project

description: CaEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Ca–Eu bond lengths are 3.86 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.86 Å. In the second Eu site, Eu is bonded in a distorted body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1698628
title: Materials Data on GeNCl3 by Materials Project

description: GeNCl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two GeNCl3 ribbons oriented in the (0, 1, 0) direction. Ge4+ is bonded to four Cl1- atoms to form corner-sharing GeCl4 tetrahedra. There are a spread of Ge–Cl bond distances ranging from 2.17–2.43 Å. N1- is bonded in a 4-coordinate geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.66 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ge4+ and one N1- atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1698629
title: Materials Data on Na2Mo(H2O3)2 by Materials Project

description: Na2Mo(H2O3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with three equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent MoO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.40–2.53 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. There are four inequivalent H1+ sites. In the first 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 second 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 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 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.
DOI: 10.17188/1698630
title: Materials Data on Ga2Ag2Se3S by Materials Project

description: Ag2Ga2Se3S is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to three Se2- and one S2- atom to form AgSe3S tetrahedra that share corners with four equivalent AgSe3S tetrahedra and corners with eight equivalent GaSe3S tetrahedra. There are two shorter (2.66 Å) and one longer (2.69 Å) Ag–Se bond lengths. The Ag–S bond length is 2.57 Å. Ga3+ is bonded to three Se2- and one S2- atom to form GaSe3S tetrahedra that share corners with four equivalent GaSe3S tetrahedra and corners with eight equivalent AgSe3S tetrahedra. There are one shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. The Ga–S bond length is 2.33 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with four equivalent SGa2Ag2 tetrahedra and corners with eight equivalent SeGa2Ag2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with four equivalent SGa2Ag2 tetrahedra and corners with eight SeGa2Ag2 tetrahedra. S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SGa2Ag2 tetrahedra that share corners with twelve SeGa2Ag2 tetrahedra.