cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748469
title: Materials Data on Ba4Zn2CuGe20 by Materials Project

description: Ba4CuZn2Ge20 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.67 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.61–3.66 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.66 Å. Cu is bonded in a tetrahedral geometry to four Ge atoms. All Cu–Ge bond lengths are 2.44 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.51 Å. In the second Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.52 Å. There are twelve inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.55 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.53–2.55 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the ninth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two equivalent Ge atoms. In the tenth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the eleventh Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.51 Å. In the twelfth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1748470
title: Materials Data on MnPO7 by Materials Project

description: MnPO7 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MnPO7 sheets oriented in the (0, 0, 1) direction. Mn is bonded to five O atoms to form distorted MnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.26 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the second O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 1.75 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom.
DOI: 10.17188/1748471
title: Materials Data on SrCa(CuO2)2 by Materials Project

description: SrCa(CuO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.58 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.58 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1748472
title: Materials Data on Mg3Si4(MoO7)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: 10.17188/1748475
title: Materials Data on Na3Fe2(PO4)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: 10.17188/1748476
title: Materials Data on NaSbTe2 by Materials Project

description: NaSbTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra, edges with four equivalent NaTe6 octahedra, and edges with eight equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.15 Å) Na–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with eight equivalent NaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.15 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Na1+ and four equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing TeNa2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Na1+ and two equivalent Sb3+ atoms to form TeNa4Sb2 octahedra that share corners with six equivalent TeNa4Sb2 octahedra and edges with twelve TeNa2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748478
title: Materials Data on Tb3Si2Ni by Materials Project

description: Tb3NiSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to three equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and two longer (3.00 Å) Tb–Ni bond lengths. There are a spread of Tb–Si bond distances ranging from 2.96–3.03 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Tb–Ni bond length is 2.84 Å. There are a spread of Tb–Si bond distances ranging from 2.98–3.18 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to two equivalent Ni and five Si atoms. Both Tb–Ni bond lengths are 2.83 Å. There are a spread of Tb–Si bond distances ranging from 2.95–3.61 Å. Ni is bonded in a 9-coordinate geometry to six Tb and three Si atoms. All Ni–Si bond lengths are 2.45 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Ni atom.
DOI: 10.17188/1748479
title: Materials Data on U2SeS by Materials Project

description: U2SeS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to four equivalent Se and two equivalent S atoms to form a mixture of corner and edge-sharing USe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–Se bond lengths are 2.80 Å. Both U–S bond lengths are 2.80 Å. In the second U site, U is bonded to two equivalent Se and four equivalent S atoms to form USe2S4 octahedra that share corners with six equivalent USe2S4 octahedra and edges with twelve USe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–Se bond lengths are 2.80 Å. All U–S bond lengths are 2.80 Å. Se is bonded to six U atoms to form SeU6 octahedra that share corners with six equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six U atoms to form SU6 octahedra that share corners with six equivalent SU6 octahedra, edges with four equivalent SU6 octahedra, and edges with eight equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748480
title: Materials Data on TmRu3C by Materials Project

description: TmRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Ru atoms to form TmRu12 cuboctahedra that share corners with twelve equivalent TmRu12 cuboctahedra, faces with six equivalent TmRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Tm–Ru bond lengths are 2.93 Å. Ru is bonded to four equivalent Tm and two equivalent C atoms to form a mixture of distorted corner, edge, and face-sharing RuTm4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.07 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent TmRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748481
title: Materials Data on Cd3As by Materials Project

description: Cd3As is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent As atoms to form distorted CdCd8As4 cuboctahedra that share corners with twelve equivalent CdCd8As4 cuboctahedra, edges with eight equivalent AsCd12 cuboctahedra, edges with sixteen CdCd8As4 cuboctahedra, faces with four equivalent AsCd12 cuboctahedra, and faces with fourteen CdCd8As4 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.20 Å) Cd–Cd bond lengths. All Cd–As bond lengths are 3.14 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent As atoms to form CdCd8As4 cuboctahedra that share corners with four equivalent CdCd8As4 cuboctahedra, corners with eight equivalent AsCd12 cuboctahedra, edges with twenty-four CdCd8As4 cuboctahedra, faces with six equivalent AsCd12 cuboctahedra, and faces with twelve CdCd8As4 cuboctahedra. All Cd–As bond lengths are 3.20 Å. As is bonded to twelve Cd atoms to form AsCd12 cuboctahedra that share corners with four equivalent AsCd12 cuboctahedra, corners with eight equivalent CdCd8As4 cuboctahedra, edges with eight equivalent AsCd12 cuboctahedra, edges with sixteen equivalent CdCd8As4 cuboctahedra, faces with four equivalent AsCd12 cuboctahedra, and faces with fourteen CdCd8As4 cuboctahedra.
DOI: 10.17188/1748482
title: Materials Data on Hf2FeRh by Materials Project

description: Hf2FeRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2FeRh ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Fe and one Rh atom. The Hf–Fe bond length is 2.11 Å. The Hf–Rh bond length is 2.32 Å. Fe is bonded in a linear geometry to two equivalent Hf atoms. Rh is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1748483
title: Materials Data on BiOF by Materials Project

description: BiOF crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Bi3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. There are two shorter (2.38 Å) and two longer (2.41 Å) Bi–O bond lengths. Both Bi–F bond lengths are 2.34 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a linear geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1748484
title: Materials Data on Sr2TiMnO6 by Materials Project

description: Sr2TiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.77 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.96 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1748485
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/c 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 MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Co–O bond distances ranging from 2.10–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–6°.
DOI: 10.17188/1748486
title: Materials Data on Li3VO4 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: 10.17188/1748487
title: Materials Data on Na2Al(P2O7)2 by Materials Project

description: Na2Al(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.93 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 AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 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 1.52–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom.
DOI: 10.17188/1748488
title: Materials Data on NaCaLaF6 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: 10.17188/1748490
title: Materials Data on AlFeTc2 by Materials Project

description: Tc2FeAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2FeAl ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to one Fe3+ and one Al3+ atom. The Tc–Fe bond length is 2.30 Å. The Tc–Al bond length is 2.41 Å. Fe3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Al3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1748491
title: Materials Data on Ho2(Al3Pd)3 by Materials Project

description: Ho2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.44 Å) and four longer (3.47 Å) Ho–Pd bond lengths. There are a spread of Ho–Al bond distances ranging from 3.05–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.66 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–2.65 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ho, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.84 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Pd, and two equivalent Al atoms.
DOI: 10.17188/1748492
title: Materials Data on LiMnF4 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: 10.17188/1748493
title: Materials Data on Pm2GaCu by Materials Project

description: Pm2CuGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Ga atoms. All Pm–Cu bond lengths are 3.14 Å. All Pm–Ga bond lengths are 3.14 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1748494
title: Materials Data on Fe10O11F9 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: 10.17188/1748495
title: Materials Data on MnFeSeS by Materials Project

description: MnFeSeS is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to three equivalent Se2- and three equivalent S2- atoms. All Mn–Se bond lengths are 2.71 Å. All Mn–S bond lengths are 2.17 Å. Fe2+ is bonded in a 6-coordinate geometry to three equivalent Se2- and three equivalent S2- atoms. All Fe–Se bond lengths are 2.72 Å. All Fe–S bond lengths are 2.19 Å. Se2- is bonded to three equivalent Mn2+ and three equivalent Fe2+ atoms to form distorted edge-sharing SeMn3Fe3 octahedra. S2- is bonded in a 6-coordinate geometry to three equivalent Mn2+ and three equivalent Fe2+ atoms.
DOI: 10.17188/1748496
title: Materials Data on Fe4AgP(XeF3)2 by Materials Project

description: (Xe)2Fe4AgF4PF2 crystallizes in the tetragonal I-4c2 space group. The structure is zero-dimensional and consists of four difluorophosphine molecules, eight xenon molecules, and four Fe4AgF4 clusters. In each Fe4AgF4 cluster, Fe is bonded in a distorted single-bond geometry to one F atom. The Fe–F bond length is 1.85 Å. Ag is bonded in a 4-coordinate geometry to four equivalent F atoms. All Ag–F bond lengths are 2.40 Å. F is bonded in an L-shaped geometry to one Fe and one Ag atom.