cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707256
title: Materials Data on Zr4AlNi2 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: 10.17188/1707257
title: Materials Data on Cs3CrF7 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: 10.17188/1707258
title: Materials Data on Tb5(In2Pt)2 by Materials Project

description: Tb5(PtIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Tb–Pt bond lengths are 2.85 Å. There are a spread of Tb–In bond distances ranging from 3.24–3.43 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Pt and six In atoms. All Tb–Pt bond lengths are 2.98 Å. There are a spread of Tb–In bond distances ranging from 3.36–3.44 Å. In the third Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.25 Å) and four longer (3.35 Å) Tb–In bond lengths. Pt is bonded in a 9-coordinate geometry to six Tb and three In atoms. There are a spread of Pt–In bond distances ranging from 2.94–3.38 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to eight Tb, two equivalent Pt, and one In atom. The In–In bond length is 3.36 Å. In the second In site, In is bonded in a 9-coordinate geometry to eight Tb, one Pt, and one In atom.
DOI: 10.17188/1707259
title: Materials Data on LiMnH2OF4 by Materials Project

description: LiMnH2OF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with four equivalent MnF6 octahedra and faces with two equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are one shorter (2.05 Å) and one longer (2.10 Å) Li–O bond lengths. There are two shorter (2.06 Å) and two longer (2.13 Å) Li–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiO2F4 octahedra and corners with four equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mn–F bond distances ranging from 1.87–2.20 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn3+ atom.
DOI: 10.17188/1707260
title: Materials Data on NbNOF4 by Materials Project

description: (NbOF4)2N2 crystallizes in the tetragonal P4/nmm space group. The structure is one-dimensional and consists of two ammonia molecules and two NbOF4 ribbons oriented in the (0, 0, 1) direction. In each NbOF4 ribbon, Nb5+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.90 Å) and one longer (2.19 Å) Nb–O bond lengths. All Nb–F bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. F1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1707261
title: Materials Data on AlO3 by Materials Project

description: AlO3 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one AlO3 sheet oriented in the (0, 0, 1) direction. Al is bonded to six equivalent O atoms to form distorted edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.89 Å. O is bonded in a water-like geometry to two equivalent Al atoms.
DOI: 10.17188/1707262
title: Materials Data on C3IF2 by Materials Project

description: CI1(CF)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoromethane molecules and four iodomethane molecules.
DOI: 10.17188/1707263
title: Materials Data on AlCu3 by Materials Project

description: Cu3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded to eight equivalent Cu and four equivalent Al atoms to form CuAl4Cu8 cuboctahedra that share corners with four equivalent AlCu12 cuboctahedra, corners with fourteen equivalent CuAl4Cu8 cuboctahedra, edges with six equivalent AlCu12 cuboctahedra, edges with twelve equivalent CuAl4Cu8 cuboctahedra, faces with four equivalent AlCu12 cuboctahedra, and faces with sixteen equivalent CuAl4Cu8 cuboctahedra. There are six shorter (2.59 Å) and two longer (2.62 Å) Cu–Cu bond lengths. All Cu–Al bond lengths are 2.60 Å. Al is bonded to twelve equivalent Cu atoms to form AlCu12 cuboctahedra that share corners with six equivalent AlCu12 cuboctahedra, corners with twelve equivalent CuAl4Cu8 cuboctahedra, edges with eighteen equivalent CuAl4Cu8 cuboctahedra, faces with eight equivalent AlCu12 cuboctahedra, and faces with twelve equivalent CuAl4Cu8 cuboctahedra.
DOI: 10.17188/1707264
title: Materials Data on Sr2CoO4 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: 10.17188/1707265
title: Materials Data on Y8Rh5C12 by Materials Project

description: Y8Rh5C12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to nine C+3.33- atoms. There are a spread of Y–C bond distances ranging from 2.42–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 1-coordinate geometry to nine C+3.33- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.95 Å. In the third Y3+ site, Y3+ is bonded to six C+3.33- atoms to form YC6 octahedra that share corners with four CY5C octahedra and faces with two equivalent YC6 octahedra. The corner-sharing octahedra tilt angles range from 43–105°. There are a spread of Y–C bond distances ranging from 2.59–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 2-coordinate geometry to four C+3.33- atoms. There are two shorter (2.65 Å) and two longer (2.96 Å) Y–C bond lengths. There are three inequivalent Rh+3.20+ sites. In the first Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two equivalent C+3.33- atoms. Both Rh–C bond lengths are 1.97 Å. In the second Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two C+3.33- atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Rh–C bond lengths. In the third Rh+3.20+ site, Rh+3.20+ is bonded in a water-like geometry to two C+3.33- atoms. There are one shorter (2.10 Å) and one longer (2.29 Å) Rh–C bond lengths. There are six inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to five Y3+ and one C+3.33- atom to form a mixture of distorted edge and corner-sharing CY5C octahedra. The corner-sharing octahedra tilt angles range from 6–15°. The C–C bond length is 1.34 Å. In the second C+3.33- site, C+3.33- is bonded in a 4-coordinate geometry to six Y3+, one Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.35 Å. In the third C+3.33- site, C+3.33- is bonded to five Y3+ and one C+3.33- atom to form CY5C octahedra that share corners with two equivalent YC6 octahedra, corners with four equivalent CY5C octahedra, and edges with eight CY5C octahedra. The corner-sharing octahedra tilt angles range from 6–43°. In the fourth C+3.33- site, C+3.33- is bonded to four Y3+, one Rh+3.20+, and one C+3.33- atom to form CY4RhC octahedra that share a cornercorner with one CY4RhC octahedra, corners with two equivalent YC6 octahedra, and edges with two equivalent CY4RhC octahedra. The corner-sharing octahedra tilt angles range from 0–105°. The C–C bond length is 1.30 Å. In the fifth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to four Y3+, one Rh+3.20+, and one C+3.33- atom. In the sixth C+3.33- site, C+3.33- is bonded in a 7-coordinate geometry to four Y3+, two Rh+3.20+, and one C+3.33- atom.
DOI: 10.17188/1707267
title: Materials Data on CsN3 by Materials Project

description: CsN3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent N+0.33- atoms. All Cs–N bond lengths are 3.35 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one N+0.33- atom.
DOI: 10.17188/1707268
title: Materials Data on K3H(SO4)2 by Materials Project

description: K3H(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.07 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (2.84 Å) and four longer (2.87 Å) K–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S6+ atom.
DOI: 10.17188/1707270
title: Materials Data on Yb(ZnSi)2 by Materials Project

description: Yb(ZnSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Si atoms. All Yb–Zn bond lengths are 3.29 Å. All Yb–Si bond lengths are 3.20 Å. Zn is bonded to four equivalent Yb and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing ZnYb4Si4 tetrahedra. All Zn–Si bond lengths are 2.51 Å. Si is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Zn, and one Si atom. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1707271
title: Materials Data on GeH4 by Materials Project

description: GeH4 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four germanium hydride molecules. Ge2+ is bonded in a tetrahedral geometry to four H+0.50- atoms. All Ge–H bond lengths are 1.53 Å. There are four inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ atom. In the second H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ atom. In the third H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ atom. In the fourth H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ atom.
DOI: 10.17188/1707272
title: Materials Data on Sr2MnP3O11 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: 10.17188/1707273
title: Materials Data on Zr3Te by Materials Project

description: Zr3Te crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to seven Zr and two equivalent Te atoms. There are a spread of Zr–Zr bond distances ranging from 2.83–3.25 Å. Both Zr–Te bond lengths are 3.13 Å. In the second Zr site, Zr is bonded in a distorted trigonal planar geometry to six equivalent Zr and three equivalent Te atoms. All Zr–Te bond lengths are 3.29 Å. In the third Zr site, Zr is bonded to six equivalent Zr and six equivalent Te atoms to form edge-sharing ZrZr6Te6 cuboctahedra. All Zr–Te bond lengths are 3.53 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Te site, Te is bonded in a hexagonal planar geometry to six equivalent Zr atoms.
DOI: 10.17188/1707274
title: Materials Data on TaFe2Ge by Materials Project

description: TaFe2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaFe2Ge ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Fe atoms. Both Ta–Fe bond lengths are 2.17 Å. Fe is bonded in a linear geometry to one Ta and one Ge atom. The Fe–Ge bond length is 2.34 Å. Ge is bonded in a linear geometry to two equivalent Fe atoms.
DOI: 10.17188/1707275
title: Materials Data on Si2Ni13(SbO14)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: 10.17188/1707276
title: Materials Data on K2LiYI6 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: 10.17188/1707277
title: Materials Data on Cs2LiV3F12 by Materials Project

description: Cs2LiV3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are three shorter (3.13 Å) and three longer (3.39 Å) Cs–F bond lengths. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. All Li–F bond lengths are 2.09 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is two shorter (1.91 Å) and four longer (2.02 Å) V–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and one V3+ atom.
DOI: 10.17188/1707278
title: Materials Data on DyZnSi by Materials Project

description: DyZnSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded to six equivalent Zn and six equivalent Si atoms to form a mixture of face and edge-sharing DyZn6Si6 cuboctahedra. All Dy–Zn bond lengths are 3.12 Å. All Dy–Si bond lengths are 3.12 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Dy and three equivalent Si atoms. All Zn–Si bond lengths are 2.38 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Dy and three equivalent Zn atoms.
DOI: 10.17188/1707279
title: Materials Data on MnInO3 by Materials Project

description: InMnO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent InO6 octahedra and corners with six equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.24–2.54 Å. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form distorted InO6 octahedra that share corners with six equivalent MnO5 trigonal bipyramids. All In–O bond lengths are 2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to three equivalent Mn3+ and one In3+ atom to form distorted OMn3In trigonal pyramids that share corners with six equivalent OMnIn3 tetrahedra, corners with three equivalent OMn3In trigonal pyramids, and edges with three equivalent OMnIn3 tetrahedra. In the third O2- site, O2- is bonded to one Mn3+ and three In3+ atoms to form distorted OMnIn3 tetrahedra that share corners with ten equivalent OMnIn3 tetrahedra, corners with two equivalent OMn3In trigonal pyramids, edges with three equivalent OMnIn3 tetrahedra, and an edgeedge with one OMn3In trigonal pyramid.
DOI: 10.17188/1707280
title: Materials Data on Dy2AlNi2 by Materials Project

description: Dy2Ni2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.91 Å) and four longer (2.94 Å) Dy–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Dy, one Ni, and two equivalent Al atoms. The Ni–Ni bond length is 2.45 Å. Both Ni–Al bond lengths are 2.54 Å. Al is bonded to four equivalent Ni atoms to form distorted edge-sharing AlNi4 cuboctahedra.
DOI: 10.17188/1707281
title: Materials Data on Hf9BOs4 by Materials Project

description: Hf9Os4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Os and one B atom. There are a spread of Hf–Os bond distances ranging from 2.93–2.99 Å. The Hf–B bond length is 2.54 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Os and one B atom. Both Hf–Os bond lengths are 2.76 Å. The Hf–B bond length is 3.03 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to eight Hf and four Os atoms. There are two shorter (2.71 Å) and two longer (2.86 Å) Os–Os bond lengths. In the second Os site, Os is bonded to six equivalent Hf and six equivalent Os atoms to form face-sharing OsHf6Os6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1707283
title: Materials Data on Li5V3P8O29 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: 10.17188/1707284
title: Materials Data on MnV2Pb2O9 by Materials Project

description: V2MnPb2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.66–1.87 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.25 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Mn4+, and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn4+ and one Pb2+ atom.
DOI: 10.17188/1707285
title: Materials Data on Er2MgS4 by Materials Project

description: MgEr2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six ErS6 octahedra and edges with three ErS6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Mg–S bond distances ranging from 2.39–2.48 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four ErS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with eight ErS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent ErS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Er–S bond distances ranging from 2.69–2.80 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Er3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Er3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Er3+ atoms to form distorted corner-sharing SEr3Mg tetrahedra.