cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685783
title: Materials Data on LiCuHSO5 by Materials Project

description: LiCuHSO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.02 Å) and one longer (2.65 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.52 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one H1+ atom to form distorted corner-sharing OLiCu2H tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one S6+ atom.
DOI: 10.17188/1685785
title: Materials Data on Sr(In4Ir)2 by Materials Project

description: Sr(IrIn4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to thirteen In atoms. There are a spread of Sr–In bond distances ranging from 3.46–3.83 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.95 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.66–3.01 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to four equivalent Ir and two equivalent In atoms. Both In–In bond lengths are 3.05 Å. In the second In site, In is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ir, and four equivalent In atoms. All In–In bond lengths are 3.14 Å. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Sr, two equivalent Ir, and eight In atoms. There are a spread of In–In bond distances ranging from 3.15–3.35 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Sr, two equivalent Ir, and three In atoms. There are a spread of In–In bond distances ranging from 2.94–3.43 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, two equivalent Ir, and eight In atoms. There are a spread of In–In bond distances ranging from 2.97–3.42 Å. In the sixth In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, two equivalent Ir, and four In atoms. In the seventh In site, In is bonded in a 4-coordinate geometry to two equivalent Sr, two equivalent Ir, and six In atoms. Both In–In bond lengths are 3.27 Å. In the eighth In site, In is bonded in a distorted linear geometry to two equivalent Sr, two Ir, and six In atoms. In the ninth In site, In is bonded in a 1-coordinate geometry to three Ir and two equivalent In atoms.
DOI: 10.17188/1685786
title: Materials Data on MgCd2(ClO2)6 by Materials Project

description: MgCd2(O2Cl3)2(O2)4 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of thirty-two hydrogen peroxide molecules and four MgCd2(O2Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O2Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Mg–O bond lengths. Cd is bonded in a 4-coordinate geometry to one O and three Cl atoms. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.48–2.59 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.65 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Cd, and one Cl atom. The O–Cl bond length is 1.71 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one O atom.
DOI: 10.17188/1685787
title: Materials Data on PrCu(WO4)2 by Materials Project

description: PrCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.65 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.33 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms.
DOI: 10.17188/1685788
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.30 Å) and one longer (2.61 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.63–2.84 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to one Mg and two Si atoms. There are one shorter (2.12 Å) and one longer (2.48 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.14–3.03 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 1.81–2.61 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and two Si atoms. The Mg–Mg bond length is 1.87 Å. There are one shorter (2.80 Å) and one longer (3.00 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.51–2.99 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to two Mg and one Si atom. The Si–Si bond length is 1.99 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to two Mg and two Si atoms. There are one shorter (1.53 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 3-coordinate geometry to one Mg and two Si atoms. The Si–Si bond length is 2.27 Å. In the fourth Si site, Si is bonded in a distorted single-bond geometry to two Mg and two Si atoms. The Si–Si bond length is 2.33 Å. In the fifth Si site, Si is bonded in a distorted single-bond geometry to two Mg and one Si atom. In the sixth Si site, Si is bonded in a 1-coordinate geometry to three Mg atoms. In the seventh Si site, Si is bonded in a 1-coordinate geometry to two Mg and one Si atom. In the eighth Si site, Si is bonded in a 1-coordinate geometry to four Mg and one Si atom.
DOI: 10.17188/1685789
title: Materials Data on BN 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: 10.17188/1685790
title: Materials Data on CaCeV2O8 by Materials Project

description: CaCeV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.54 Å) Ca–O bond lengths. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.44 Å) Ce–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce4+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce4+, and one V5+ atom.
DOI: 10.17188/1685791
title: Materials Data on KCN by Materials Project

description: KCN crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.96–3.19 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 3.00–3.33 Å. In the fourth K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.93–3.21 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom.
DOI: 10.17188/1685792
title: Materials Data on Li2SiNiO4 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: 10.17188/1685793
title: Materials Data on Cs2Mg2(MoO4)3 by Materials Project

description: Cs2Mg2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.59 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Mg–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 12–47°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Cs1+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Mg2+, and one Mo6+ atom.
DOI: 10.17188/1685794
title: Materials Data on Sc6Ga16Ir7 by Materials Project

description: Sc6Ir7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ir and eight Ga atoms. All Sc–Ir bond lengths are 3.16 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Sc–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted face and corner-sharing IrSc4Ga8 cuboctahedra. There are four shorter (2.56 Å) and four longer (2.73 Å) Ir–Ga bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ir–Ga bond lengths are 2.64 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Sc and three equivalent Ir atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Sc and four Ir atoms.
DOI: 10.17188/1685795
title: Materials Data on V2ZnP3NO15 by Materials Project

description: (V2Zn(PO5)3)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one V2Zn(PO5)3 framework. In the V2Zn(PO5)3 framework, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.16 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.20 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1685799
title: Materials Data on Th(MoO4)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: 10.17188/1685800
title: Materials Data on TcMoW2 by Materials Project

description: W2MoTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two W2MoTc ribbons oriented in the (1, 0, 0) direction. W is bonded in a linear geometry to one Mo and one Tc atom. The W–Mo bond length is 2.29 Å. The W–Tc bond length is 2.26 Å. Mo is bonded in a linear geometry to two equivalent W atoms. Tc is bonded in a linear geometry to two equivalent W atoms.
DOI: 10.17188/1685801
title: Materials Data on Tb(Fe2Si)2 by Materials Project

description: Tb(Fe2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.11 Å) and eight longer (3.18 Å) Tb–Fe bond lengths. There are two shorter (2.83 Å) and four longer (2.89 Å) Tb–Si bond lengths. Fe is bonded in a 12-coordinate geometry to three equivalent Tb, six equivalent Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. There are one shorter (2.37 Å) and two longer (2.38 Å) Fe–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Fe atoms.
DOI: 10.17188/1685802
title: Materials Data on LaH40C13N9O19 by Materials Project

description: La(NO3)6(N(CH3)4)3CH3OH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methanol molecules, twelve tetramethylammonium molecules, and four La(NO3)6 clusters. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.65–2.76 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fifth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the sixth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixteenth O site, O is bonded in a single-bond geometry to one N atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom.
DOI: 10.17188/1685803
title: Materials Data on Li2VO2F 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: 10.17188/1685804
title: Materials Data on CaZnSn by Materials Project

description: CaZnSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Zn and six equivalent Sn atoms to form a mixture of face and edge-sharing CaZn6Sn6 cuboctahedra. All Ca–Zn bond lengths are 3.36 Å. All Ca–Sn bond lengths are 3.36 Å. Zn is bonded in a 3-coordinate geometry to six equivalent Ca and three equivalent Sn atoms. All Zn–Sn bond lengths are 2.67 Å. Sn is bonded in a 3-coordinate geometry to six equivalent Ca and three equivalent Zn atoms.
DOI: 10.17188/1685805
title: Materials Data on Ir3S8 by Materials Project

description: Ir3S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ir5+ is bonded to six S+1.88- atoms to form corner-sharing IrS6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ir–S bond distances ranging from 2.36–2.41 Å. There are two inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir5+ and one S+1.88- atom. The S–S bond length is 2.15 Å. In the second S+1.88- site, S+1.88- is bonded in a 3-coordinate geometry to three equivalent Ir5+ atoms.