cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655024
title: Materials Data on Fe(CO)5 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: 10.17188/1655025
title: Materials Data on Li3Co2SnO6 by Materials Project

description: Li3Co2SnO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.15 Å) and four longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.97–2.20 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.06 Å) and four longer (2.11 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Co+2.50+, and one Sn4+ atom to form a mixture of edge and corner-sharing OLi3Co2Sn octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Co+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, one Co+2.50+, and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing OLi3CoSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1655026
title: Materials Data on GaPt3 by Materials Project

description: Pt3Ga is Uranium Silicide-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to eight Pt+0.67- and four equivalent Ga2+ atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with twelve equivalent PtGa4Pt8 cuboctahedra, edges with eight equivalent GaPt12 cuboctahedra, edges with sixteen PtGa4Pt8 cuboctahedra, faces with four equivalent GaPt12 cuboctahedra, and faces with fourteen PtGa4Pt8 cuboctahedra. There are four shorter (2.79 Å) and four longer (2.80 Å) Pt–Pt bond lengths. There are two shorter (2.72 Å) and two longer (2.86 Å) Pt–Ga bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Ga2+ atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with twelve equivalent PtGa4Pt8 cuboctahedra, edges with eight equivalent GaPt12 cuboctahedra, edges with sixteen equivalent PtGa4Pt8 cuboctahedra, faces with four equivalent GaPt12 cuboctahedra, and faces with fourteen PtGa4Pt8 cuboctahedra. All Pt–Ga bond lengths are 2.79 Å. Ga2+ is bonded to twelve Pt+0.67- atoms to form GaPt12 cuboctahedra that share corners with twelve equivalent GaPt12 cuboctahedra, edges with twenty-four PtGa4Pt8 cuboctahedra, faces with six equivalent GaPt12 cuboctahedra, and faces with twelve PtGa4Pt8 cuboctahedra.
DOI: 10.17188/1655027
title: Materials Data on Sc(AlFe)6 by Materials Project

description: Sc(FeAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sc is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.20 Å) and eight longer (3.25 Å) Sc–Fe bond lengths. There are a spread of Sc–Al bond distances ranging from 2.80–2.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sc, four Fe, and six Al atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Fe–Fe bond lengths. There are two shorter (2.51 Å) and four longer (2.57 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Fe, and six Al atoms. There are four shorter (2.56 Å) and two longer (2.59 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Sc, six Fe, and one Al atom. The Al–Al bond length is 2.83 Å. In the third Al site, Al is bonded in a 6-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Al atoms.
DOI: 10.17188/1655028
title: Materials Data on Na(CoO2)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655029
title: Materials Data on LiV2OF5 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: 10.17188/1655030
title: Materials Data on Na2(CoO2)3 by Materials Project

description: (Na2Co3O5)2O2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na2Co3O5 framework. In the Na2Co3O5 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.52 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.83 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–1.82 Å. In the second Co+3.33+ site, Co+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Co+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent Co+3.33+ atoms.
DOI: 10.17188/1655031
title: Materials Data on K3TlF6 by Materials Project

description: K3TlF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent TlF6 octahedra. All K–F bond lengths are 3.33 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.51 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.19 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Tl3+ atom.
DOI: 10.17188/1655033
title: Materials Data on Ni5Cl6 by Materials Project

description: Ni5Cl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Ni–Cl bond lengths are 2.45 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–Cl bond distances ranging from 2.34–2.81 Å. In the third Ni+1.20+ site, Ni+1.20+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Ni–Cl bond distances ranging from 2.33–2.61 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ni+1.20+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids. In the second Cl1- site, Cl1- is bonded to five Ni+1.20+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids.
DOI: 10.17188/1655034
title: Materials Data on Er5P12Ir19 by Materials Project

description: Er5Ir19P12 crystallizes in the trigonal P31m 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 nine Ir and six equivalent P atoms. There are a spread of Er–Ir bond distances ranging from 3.10–3.22 Å. All Er–P bond lengths are 2.97 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Er–Ir bond distances ranging from 3.06–3.42 Å. There are a spread of Er–P bond distances ranging from 2.96–3.04 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent P atoms. All Ir–P bond lengths are 2.26 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Er, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.01 Å. There are a spread of Ir–P bond distances ranging from 2.36–2.46 Å. In the third Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.84–3.01 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.86 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Er, six Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.37–2.40 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Er, five Ir, and four P atoms. The Ir–Ir bond length is 2.93 Å. There are a spread of Ir–P bond distances ranging from 2.27–2.62 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Er and five Ir atoms.
DOI: 10.17188/1655035
title: Materials Data on La2GaFeO6 by Materials Project

description: La2FeGaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.85 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are two shorter (2.02 Å) and four longer (2.04 Å) Fe–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ga–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Fe3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Fe3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Fe3+, and one Ga3+ atom.
DOI: 10.17188/1655036
title: Materials Data on LiMnO2 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: 10.17188/1655037
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.10 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.85 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.21 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.08 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.04 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.14 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.35 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1655038
title: Materials Data on RbLi3S2O9 by Materials Project

description: RbLi3S2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.38 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with five LiO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Li and one S atom. In the second O site, O is bonded in a trigonal planar geometry to two Li and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one Li, and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one Li, and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one S atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Li and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Li, and one S atom. In the ninth O site, O is bonded in a single-bond geometry to two equivalent Rb and one Li atom.
DOI: 10.17188/1655040
title: Materials Data on GaAs 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: 10.17188/1655041
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.79 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form distorted corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1655042
title: Materials Data on Mn4O7F 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: 10.17188/1655043
title: Materials Data on Ho3Ga9Pt2 by Materials Project

description: Ho3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share edges with two equivalent GaHo4Ga4Pt4 cuboctahedra and faces with two equivalent HoGa12 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.22 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Ho–Pt bond lengths are 3.06 Å. There are a spread of Ho–Ga bond distances ranging from 3.08–3.39 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Ho and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.82 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho, four equivalent Pt, and four equivalent Ga atoms to form GaHo4Ga4Pt4 cuboctahedra that share edges with two equivalent HoGa12 cuboctahedra and faces with two equivalent GaHo4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Ho, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.51–2.69 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Ho, two equivalent Pt, and four Ga atoms.
DOI: 10.17188/1655044
title: Materials Data on Sc4Si2Pt7 by Materials Project

description: Sc4Pt7Si2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a distorted q6 geometry to ten Pt+1.43- atoms. There are a spread of Sc–Pt bond distances ranging from 2.78–2.95 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Pt+1.43- atoms. There are a spread of Sc–Pt bond distances ranging from 2.91–3.10 Å. There are four inequivalent Pt+1.43- sites. In the first Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to four Sc+2.50+ and two equivalent Si atoms. Both Pt–Si bond lengths are 2.40 Å. In the second Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to six Sc+2.50+ and one Si atom. The Pt–Si bond length is 2.45 Å. In the third Pt+1.43- site, Pt+1.43- is bonded in a distorted square co-planar geometry to four equivalent Sc+2.50+ atoms. In the fourth Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to six Sc+2.50+ and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Pt–Si bond lengths. Si is bonded in a 5-coordinate geometry to five Pt+1.43- atoms.
DOI: 10.17188/1655045
title: Materials Data on PmS2 by Materials Project

description: PmS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pm3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Pm–S bond distances ranging from 2.89–2.99 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Pm3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.79 Å. In the second S+1.50- site, S+1.50- is bonded to five equivalent Pm3+ atoms to form a mixture of distorted edge and corner-sharing SPm5 trigonal bipyramids.