cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684482
title: Materials Data on TaNbCu3O8 by Materials Project

description: TaNbCu3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with five CuO5 square pyramids, edges with two equivalent NbO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Ta–O bond distances ranging from 1.88–2.28 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five CuO5 square pyramids, edges with two equivalent TaO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Nb–O bond distances ranging from 1.88–2.34 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.96 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent TaO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ta5+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OTaCu3 trigonal pyramids. In the second O2- site, O2- is bonded to one Nb5+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing ONbCu3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Nb5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Nb5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Nb5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ta5+, one Nb5+, and one Cu2+ atom.
DOI: 10.17188/1684483
title: Materials Data on LaGaBi2 by Materials Project

description: LaGaBi2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to two equivalent Ga and eight Bi atoms. Both La–Ga bond lengths are 3.46 Å. There are two shorter (3.39 Å) and six longer (3.49 Å) La–Bi bond lengths. Ga is bonded in a 8-coordinate geometry to two equivalent La, two equivalent Ga, and four Bi atoms. Both Ga–Ga bond lengths are 2.49 Å. There are two shorter (2.97 Å) and two longer (3.34 Å) Ga–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La, two equivalent Ga, and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.27 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms. In the third Bi site, Bi is bonded to six equivalent La atoms to form distorted face-sharing BiLa6 pentagonal pyramids. In the fourth Bi site, Bi is bonded to twelve equivalent Ga atoms to form face-sharing BiGa12 cuboctahedra.
DOI: 10.17188/1684484
title: Materials Data on Nb6CdSe8 by Materials Project

description: Nb6CdSe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Nb–Se bond distances ranging from 2.61–2.81 Å. Cd2+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Cd–Se bond lengths are 3.35 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.33+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.33+ and one Cd2+ atom.
DOI: 10.17188/1684485
title: Materials Data on CrNiN2 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: 10.17188/1684486
title: Materials Data on Sr2VFeAsO3 by Materials Project

description: Sr2VFeAsO3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.29 Å. All Sr–O bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.87 Å. V2+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. There are one shorter (2.00 Å) and four longer (2.03 Å) V–O bond lengths. Fe3+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent V2+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one V2+ atom to form a mixture of distorted edge and corner-sharing OSr5V octahedra. The corner-sharing octahedral tilt angles are 8°.
DOI: 10.17188/1684487
title: Materials Data on CeTlF5 by Materials Project

description: CeTlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ce–F bond distances ranging from 2.16–2.77 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ce–F bond distances ranging from 2.18–2.46 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.77–3.37 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ce4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ce4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ce4+ and four Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ce4+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ce4+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Tl1+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ce4+ and one Tl1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Tl1+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Ce4+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Ce4+ and one Tl1+ atom.
DOI: 10.17188/1684488
title: Materials Data on Ba4SrHf5O15 by Materials Project

description: Ba4SrHf5O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight HfO6 octahedra. There are three shorter (2.96 Å) and nine longer (2.97 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight HfO6 octahedra. There are nine shorter (2.97 Å) and three longer (2.99 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight HfO6 octahedra. There are six shorter (2.95 Å) and six longer (2.97 Å) Sr–O bond lengths. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six HfO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.09 Å) and three longer (2.10 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.10 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six HfO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Hf–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Hf4+ atoms.
DOI: 10.17188/1684489
title: Materials Data on Co2P2O7 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: 10.17188/1684491
title: Materials Data on Ca9Mn(PO4)7 by Materials Project

description: Ca9Mn(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.68 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Mn–O bond lengths. 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. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom.
DOI: 10.17188/1684492
title: Materials Data on Al2Si2H8N2O9 by Materials Project

description: (AlSiO4)4(NH4)4O2 is quartz (alpha)-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of eight ammonium molecules, four water molecules, and one AlSiO4 framework. In the AlSiO4 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.
DOI: 10.17188/1684494
title: Materials Data on BaAl4Se7 by Materials Project

description: BaAl4Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.73 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Al3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.
DOI: 10.17188/1684495
title: Materials Data on Re3Br9O2 by Materials Project

description: Re3O2Br9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded in a distorted single-bond geometry to one O2- and four Br1- atoms. The Re–O bond length is 1.75 Å. There are a spread of Re–Br bond distances ranging from 2.48–2.55 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.42–2.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. Both O–O bond lengths are 2.89 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. There are two shorter (3.35 Å) and two longer (3.62 Å) O–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re+4.33+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Re+4.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Re+4.33+ atoms.
DOI: 10.17188/1684497
title: Materials Data on InSb2 by Materials Project

description: InSb2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is zero-dimensional and consists of one InSb2 cluster. In3+ is bonded in a linear geometry to two equivalent Sb+1.50- atoms. Both In–Sb bond lengths are 2.70 Å. Sb+1.50- is bonded in a single-bond geometry to one In3+ atom.
DOI: 10.17188/1684498
title: Materials Data on H5SeNO4 by Materials Project

description: NH4HSeO4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of three ammonium molecules and three HSeO4 ribbons oriented in the (1, 0, 0) direction. In each HSeO4 ribbon, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1684499
title: Materials Data on K3Fe2(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: 10.17188/1684501
title: Materials Data on Fe3O5F by Materials Project

description: Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.84–1.90 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. The Fe–F bond length is 2.13 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.95 Å) and two longer (1.99 Å) Fe–O bond length. Both Fe–F bond lengths are 2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted T-shaped geometry to three Fe atoms.