cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741058
title: Materials Data on NpAl3Pd2 by Materials Project

description: NpPd2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Np is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. All Np–Pd bond lengths are 3.16 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Np and six equivalent Al atoms. All Pd–Al bond lengths are 2.62 Å. Al is bonded in a 12-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1741059
title: Materials Data on Sr2TlPb by Materials Project

description: Sr2TlPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Pb atoms. All Sr–Tl bond lengths are 3.59 Å. All Sr–Pb bond lengths are 3.59 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1741060
title: Materials Data on Li10Co(SiO5)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: 10.17188/1741062
title: Materials Data on BaPd(SeO3)2 by Materials Project

description: BaPd(SeO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pd–O bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Pd2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Pd2+, and one Se4+ atom.
DOI: 10.17188/1741063
title: Materials Data on Li3Cr by Materials Project

description: Li3Cr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Cr atoms. All Li–Li bond lengths are 2.88 Å. All Li–Cr bond lengths are 3.32 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Cr atoms to form a mixture of distorted face, edge, and corner-sharing LiLi4Cr4 tetrahedra. All Li–Cr bond lengths are 2.88 Å. Cr is bonded in a body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1741064
title: Materials Data on FeMoHSeO7 by Materials Project

description: MoFeHSeO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.45 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo6+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Fe3+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Se4+ atom.
DOI: 10.17188/1741065
title: Materials Data on Cs2NaMoBr6 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: 10.17188/1741066
title: Materials Data on V2O5 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: 10.17188/1741067
title: Materials Data on Eu3Sn13Rh4 by Materials Project

description: SnEu3Rh4Sn12 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Eu–Rh bond lengths are 3.49 Å. There are four shorter (3.46 Å) and eight longer (3.49 Å) Eu–Sn bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Eu and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Eu, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 3.35 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1741068
title: Materials Data on TiS2 by Materials Project

description: TiS2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ti–S bond lengths are 2.47 Å. S2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1741070
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: 10.17188/1741071
title: Materials Data on Cs3SbCl6 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: 10.17188/1741072
title: Materials Data on LuMg2Cr3S8 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: 10.17188/1741073
title: Materials Data on Er(ZnP)3 by Materials Project

description: Er(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded to six equivalent P3- atoms to form ErP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent ErP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Er–P bond lengths are 2.83 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.31 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent ErP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent ErP6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.41 Å) and three longer (2.48 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Er3+ and three equivalent Zn2+ atoms to form PEr3Zn3 octahedra that share corners with three equivalent PEr3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PEr3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PEr3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°.
DOI: 10.17188/1741074
title: Materials Data on Lu2InAu2 by Materials Project

description: Lu2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.89 Å) and four longer (2.99 Å) Lu–Au bond lengths. All Lu–In bond lengths are 3.46 Å. Au is bonded in a 9-coordinate geometry to six equivalent Lu and two equivalent In atoms. Both Au–In bond lengths are 3.12 Å. In is bonded to eight equivalent Lu and four equivalent Au atoms to form a mixture of distorted corner and face-sharing InLu8Au4 cuboctahedra.
DOI: 10.17188/1741075
title: Materials Data on ErZnGe by Materials Project

description: ErZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ge atoms. All Er–Zn bond lengths are 2.90 Å. All Er–Ge bond lengths are 3.23 Å. In the second Er site, Er is bonded to six equivalent Ge atoms to form distorted edge-sharing ErGe6 octahedra. All Er–Ge bond lengths are 2.99 Å. Zn is bonded in a 3-coordinate geometry to three equivalent Er and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.50 Å. Ge is bonded in a 6-coordinate geometry to six Er and three equivalent Zn atoms.
DOI: 10.17188/1741076
title: Materials Data on EuTa3O9 by Materials Project

description: EuTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with three equivalent EuO12 cuboctahedra, faces with two equivalent EuO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ta–O bond distances ranging from 1.96–2.01 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three equivalent Eu3+ and two Ta5+ atoms.
DOI: 10.17188/1741077
title: Materials Data on Al2NiO4 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: 10.17188/1741080
title: Materials Data on Ho2As7Rh12 by Materials Project

description: Ho2Rh12As7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ho is bonded to six equivalent Rh and six equivalent As atoms to form distorted HoAs6Rh6 cuboctahedra that share corners with twelve equivalent RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent HoAs6Rh6 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.15 Å) Ho–Rh bond lengths. There are three shorter (3.11 Å) and three longer (3.12 Å) Ho–As bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ho and four equivalent As atoms. There are a spread of Rh–As bond distances ranging from 2.43–2.64 Å. In the second Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four equivalent HoAs6Rh6 cuboctahedra, corners with seven equivalent RhAs4 tetrahedra, an edgeedge with one HoAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.54 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 6-coordinate geometry to six equivalent Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Ho and seven Rh atoms.
DOI: 10.17188/1741081
title: Materials Data on KYb3 by Materials Project

description: KYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Yb atoms to form KYb12 cuboctahedra that share corners with four equivalent KYb12 cuboctahedra, corners with eight equivalent YbK4Yb8 cuboctahedra, edges with eight equivalent KYb12 cuboctahedra, edges with sixteen equivalent YbK4Yb8 cuboctahedra, faces with four equivalent KYb12 cuboctahedra, and faces with fourteen YbK4Yb8 cuboctahedra. There are four shorter (4.03 Å) and eight longer (4.07 Å) K–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent K and eight Yb atoms to form YbK4Yb8 cuboctahedra that share corners with twelve equivalent YbK4Yb8 cuboctahedra, edges with eight equivalent KYb12 cuboctahedra, edges with sixteen YbK4Yb8 cuboctahedra, faces with four equivalent KYb12 cuboctahedra, and faces with fourteen YbK4Yb8 cuboctahedra. There are four shorter (4.03 Å) and four longer (4.07 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to four equivalent K and eight equivalent Yb atoms to form YbK4Yb8 cuboctahedra that share corners with four equivalent YbK4Yb8 cuboctahedra, corners with eight equivalent KYb12 cuboctahedra, edges with twenty-four YbK4Yb8 cuboctahedra, faces with six equivalent KYb12 cuboctahedra, and faces with twelve YbK4Yb8 cuboctahedra.
DOI: 10.17188/1741082
title: Materials Data on K2NaCl3 by Materials Project

description: K2NaCl3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share a cornercorner with one NaCl6 octahedra, corners with five equivalent KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight equivalent KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–Cl bond distances ranging from 3.04–3.23 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent KCl6 octahedra, corners with four equivalent NaCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight equivalent KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (3.12 Å) Na–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent K1+ and one Na1+ atom to form a mixture of edge and corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–K bond lengths are 3.04 Å. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cl–Na bond lengths are 3.12 Å.
DOI: 10.17188/1741083
title: Materials Data on RbCu3SnSe4 by Materials Project

description: RbCu3SnSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent Se2- atoms to form RbSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Rb–Se bond lengths are 3.03 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.68 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.48 Å. Se2- is bonded to one Rb1+, three equivalent Cu1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeRbCu3Sn trigonal bipyramids.
DOI: 10.17188/1741085
title: Materials Data on Yb3H2Pb by Materials Project

description: Yb3PbH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to two equivalent Pb and four equivalent H atoms. Both Yb–Pb bond lengths are 3.48 Å. All Yb–H bond lengths are 2.25 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to four equivalent Pb and two equivalent H atoms. There are a spread of Yb–Pb bond distances ranging from 3.33–3.88 Å. Both Yb–H bond lengths are 2.24 Å. Pb is bonded in a 10-coordinate geometry to ten Yb atoms. H is bonded to four Yb atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra.
DOI: 10.17188/1741086
title: Materials Data on BrCl by Materials Project

description: BrCl crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two BrCl ribbons oriented in the (0, 0, 1) direction. Br is bonded in a linear geometry to two equivalent Cl atoms. There are one shorter (2.38 Å) and one longer (2.45 Å) Br–Cl bond lengths. Cl is bonded in a water-like geometry to two equivalent Br atoms.
DOI: 10.17188/1741087
title: Materials Data on ZrVTc2 by Materials Project

description: ZrVTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrVTc2 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Zr–Tc bond lengths are 2.34 Å. V2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both V–Tc bond lengths are 2.17 Å. Tc3- is bonded in a linear geometry to one Zr4+ and one V2+ atom.
DOI: 10.17188/1741088
title: Materials Data on Na3NbN2 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: 10.17188/1741089
title: Materials Data on Li4CrP2O9 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: 10.17188/1741090
title: Materials Data on GdGa3(BO3)4 by Materials Project

description: GdGa3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Gd–O bond lengths are 2.37 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GdO6 pentagonal pyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom.
DOI: 10.17188/1741091
title: Materials Data on PmMgS3 by Materials Project

description: MgPmS3 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 PmS6 pentagonal pyramids, edges with three equivalent MgS6 octahedra, and edges with four equivalent PmS6 pentagonal pyramids. There are a spread of Mg–S bond distances ranging from 2.55–2.88 Å. Pm3+ is bonded to six S+1.67- atoms to form distorted PmS6 pentagonal pyramids that share corners with four equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, an edgeedge with one PmS6 pentagonal pyramid, and a faceface with one PmS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of Pm–S bond distances ranging from 2.74–2.99 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 Pm3+ atoms. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Pm3+ atoms to form edge-sharing SPm2Mg2 trigonal pyramids.