cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676020
title: Materials Data on LiDyS2 by Materials Project

description: LiDyS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Li–S bond lengths. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with six equivalent DyS6 octahedra, edges with four equivalent DyS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Dy–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SLi2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Dy3+ atoms to form SLi4Dy2 octahedra that share corners with six equivalent SLi4Dy2 octahedra and edges with twelve SLi2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1676021
title: Materials Data on In2P6O19 by Materials Project

description: In2P6O19 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.18 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent P atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent P atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent P atoms.
DOI: 10.17188/1676022
title: Materials Data on Li10Mn2V3Cr3O16 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: 10.17188/1676025
title: Materials Data on K2Cu(SO5)2 by Materials Project

description: K2Cu(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.85–3.19 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–3.04 Å. Cu is bonded to five O atoms to form CuO5 square pyramids that share corners with three SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.76–2.28 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 a cornercorner with one CuO5 square pyramid. There is three shorter (1.47 Å) and one longer (1.59 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cu, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cu, and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Cu, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Cu atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one Cu atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom.
DOI: 10.17188/1676026
title: Materials Data on EuMgTl by Materials Project

description: MgEuTl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to six equivalent Eu and four equivalent Tl atoms. There are a spread of Mg–Eu bond distances ranging from 3.55–3.82 Å. There are a spread of Mg–Tl bond distances ranging from 2.96–3.10 Å. Eu is bonded in a 5-coordinate geometry to six equivalent Mg and five equivalent Tl atoms. There are a spread of Eu–Tl bond distances ranging from 3.46–3.52 Å. Tl is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Eu atoms.
DOI: 10.17188/1676027
title: Materials Data on Ta2Mn(P2O7)3 by Materials Project

description: Ta2Mn(P2O7)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.97–1.99 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.19 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 MnO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.48–1.58 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.
DOI: 10.17188/1676028
title: Materials Data on YbZnGa3 by Materials Project

description: YbZnGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to four equivalent Zn and twelve Ga atoms. All Yb–Zn bond lengths are 3.22 Å. There are a spread of Yb–Ga bond distances ranging from 3.21–3.48 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. There are one shorter (2.42 Å) and four longer (2.59 Å) Zn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Yb, one Zn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.63 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Yb, two equivalent Zn, and six Ga atoms. All Ga–Ga bond lengths are 2.98 Å.
DOI: 10.17188/1676029
title: Materials Data on Mo2P2O11 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: 10.17188/1676030
title: Materials Data on Eu(GaS2)2 by Materials Project

description: EuGa2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.10 Å) and four longer (3.14 Å) Eu–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Eu2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SEu2Ga2 trigonal pyramids.
DOI: 10.17188/1676032
title: Materials Data on Mn10(SiGe)3 by Materials Project

description: Mn10(GeSi)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to three equivalent Ge and two equivalent Si atoms. There are two shorter (2.44 Å) and one longer (2.51 Å) Mn–Ge bond lengths. Both Mn–Si bond lengths are 2.66 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Ge and three equivalent Si atoms. Both Mn–Ge bond lengths are 2.67 Å. There are two shorter (2.42 Å) and one longer (2.54 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent Si atoms. All Mn–Ge bond lengths are 2.48 Å. All Mn–Si bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to nine Mn atoms. Si is bonded in a 9-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1676033
title: Materials Data on LiV3OF11 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: 10.17188/1676034
title: Materials Data on CuTeSeBr by Materials Project

description: CuTeSeBr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to one Te1-, one Se1-, and two equivalent Br1- atoms to form corner-sharing CuTeSeBr2 tetrahedra. The Cu–Te bond length is 2.53 Å. The Cu–Se bond length is 2.41 Å. There are one shorter (2.46 Å) and one longer (2.53 Å) Cu–Br bond lengths. Te1- is bonded in a 5-coordinate geometry to one Cu3+, two equivalent Se1-, and two equivalent Br1- atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Te–Se bond lengths. There are one shorter (3.39 Å) and one longer (3.41 Å) Te–Br bond lengths. Se1- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+ and two equivalent Te1- atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Cu3+ and two equivalent Te1- atoms.
DOI: 10.17188/1676035
title: Materials Data on La2HfNiO6 by Materials Project

description: La2HfNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent HfO6 octahedra, and faces with four equivalent NiO6 octahedra. All La–O bond lengths are 2.85 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.03 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+, one Hf4+, and one Ni2+ atom.
DOI: 10.17188/1676036
title: Materials Data on In2PdPt by Materials Project

description: PtPdIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtPdIn2 ribbons oriented in the (1, 0, 0) direction. Pt is bonded in a linear geometry to two equivalent In atoms. Both Pt–In bond lengths are 2.55 Å. Pd is bonded in a linear geometry to two equivalent In atoms. Both Pd–In bond lengths are 2.58 Å. In is bonded in a linear geometry to one Pt and one Pd atom.
DOI: 10.17188/1676037
title: Materials Data on Th4AgPd by Materials Project

description: Th4PdAg is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Ag atoms. Both Th–Pd bond lengths are 3.17 Å. Both Th–Ag bond lengths are 3.17 Å. Pd is bonded in a distorted q6 geometry to eight equivalent Th and two equivalent Ag atoms. Both Pd–Ag bond lengths are 2.98 Å. Ag is bonded in a distorted q6 geometry to eight equivalent Th and two equivalent Pd atoms.
DOI: 10.17188/1676038
title: Materials Data on MgCoSiO4 by Materials Project

description: MgCoSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent CoO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+, two equivalent Co2+, and one Si4+ atom.
DOI: 10.17188/1676039
title: Materials Data on Ge3W5N9 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: 10.17188/1676040
title: Materials Data on WSF4 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: 10.17188/1676041
title: Materials Data on CdCSBr2N3O by Materials Project

description: CdCNSOBr2N2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four nitrogen molecules and one CdCNSOBr2 framework. In the CdCNSOBr2 framework, Cd2+ is bonded to one N, one S2-, and three Br1- atoms to form distorted corner-sharing CdSBr3N trigonal bipyramids. The Cd–N bond length is 2.33 Å. The Cd–S bond length is 2.92 Å. There are a spread of Cd–Br bond distances ranging from 2.67–2.75 Å. C4+ is bonded in a distorted linear geometry to one N and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N is bonded in a bent 150 degrees geometry to one Cd2+ and one C4+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one C4+, and one O2- atom. The S–O bond length is 2.37 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one S2- and two equivalent Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) O–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two equivalent O2- atoms.
DOI: 10.17188/1676042
title: Materials Data on LiCdMoO5 by Materials Project

description: LiMoCdO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with five equivalent MoO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with five equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with three equivalent MoO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Cd–O bond distances ranging from 2.22–2.43 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one Mo, and one Cd atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mo and two equivalent Cd atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent Cd atoms.
DOI: 10.17188/1676043
title: Materials Data on Eu2Mo3H2Se2O17 by Materials Project

description: Eu2Mo3H2Se2O17 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.59 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.58 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mo–O bond distances ranging from 1.76–2.30 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.73 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Eu3+ and two equivalent H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Mo6+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Mo6+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Eu3+ and two equivalent Mo6+ atoms.
DOI: 10.17188/1676044
title: Materials Data on MoH12C2(S2N)2 by Materials Project

description: MoS4(CH3NH3)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 4sm molecules and eight methylammonium molecules.