cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199283
title: Materials Data on ZrCl2 by Materials Project

description: ZrCl2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ZrCl2 sheets oriented in the (0, 0, 1) direction. Zr2+ is bonded to six equivalent Cl1- atoms to form distorted edge-sharing ZrCl6 pentagonal pyramids. All Zr–Cl bond lengths are 2.62 Å. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.
DOI: 10.17188/1199284
title: Materials Data on CsBi2 by Materials Project

description: Bi2Cs is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent Bi atoms. All Cs–Bi bond lengths are 4.08 Å. Bi is bonded to six equivalent Cs and six equivalent Bi atoms to form a mixture of corner, edge, and face-sharing BiCs6Bi6 cuboctahedra. All Bi–Bi bond lengths are 3.48 Å.
DOI: 10.17188/1199285
title: Materials Data on Bi2Se3 by Materials Project

description: Bi2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Bi2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.75–3.14 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form distorted BiSe6 octahedra that share corners with two equivalent BiSe5 square pyramids, edges with four equivalent BiSe6 octahedra, and edges with three equivalent BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.83–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids.
DOI: 10.17188/1199286
title: Materials Data on PtBr3 by Materials Project

description: PtBr3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six Br atoms to form PtBr6 octahedra that share a cornercorner with one PtBr5 square pyramid and edges with two equivalent PtBr6 octahedra. There are a spread of Pt–Br bond distances ranging from 2.47–2.61 Å. In the second Pt site, Pt is bonded to five Br atoms to form PtBr5 square pyramids that share a cornercorner with one PtBr6 octahedra and corners with four equivalent PtBr5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Pt–Br bond distances ranging from 2.47–3.05 Å. There are six inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two Pt atoms. In the second Br site, Br is bonded in a single-bond geometry to one Pt atom. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms.
DOI: 10.17188/1199287
title: Materials Data on NpBr3 by Materials Project

description: NpBr3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Np3+ is bonded in a 9-coordinate geometry to nine equivalent Br1- atoms. There are six shorter (3.06 Å) and three longer (3.15 Å) Np–Br bond lengths. Br1- is bonded in a trigonal non-coplanar geometry to three equivalent Np3+ atoms.
DOI: 10.17188/1199288
title: Materials Data on TlCl by Materials Project

description: TlCl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Tl–Cl bond lengths are 3.38 Å. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.
DOI: 10.17188/1199289
title: Materials Data on Pr2Br5 by Materials Project

description: Pr2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Pr2Br5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to seven Br atoms to form a mixture of distorted face and edge-sharing PrBr7 pentagonal bipyramids. There are a spread of Pr–Br bond distances ranging from 3.02–3.14 Å. In the second Pr site, Pr is bonded to seven Br atoms to form distorted edge-sharing PrBr7 pentagonal bipyramids. There are a spread of Pr–Br bond distances ranging from 2.96–3.17 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two equivalent Pr atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Pr atoms. In the third Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Pr atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Pr atoms.
DOI: 10.17188/1199290
title: Materials Data on LaNi5 by Materials Project

description: LaNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.89 Å) and twelve longer (3.19 Å) La–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.
DOI: 10.17188/1199291
title: Materials Data on IO2 by Materials Project

description: O2I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one O2I sheet oriented in the (1, 0, 0) direction. there are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three I atoms. There are a spread of O–I bond distances ranging from 1.85–2.74 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent I atoms. There are one shorter (1.81 Å) and one longer (2.58 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.94 Å) and one longer (2.13 Å) O–I bond lengths. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.94 Å) and one longer (2.17 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to four O atoms. In the second I site, I is bonded to five O atoms to form distorted corner-sharing IO5 square pyramids.
DOI: 10.17188/1199292
title: Materials Data on PrBi by Materials Project

description: PrBi is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing PrBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Bi bond lengths are 3.28 Å. Bi is bonded to six equivalent Pr atoms to form a mixture of edge and corner-sharing BiPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199293
title: Materials Data on HgI2 by Materials Project

description: HgI2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two HgI2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to six I1- atoms to form distorted edge-sharing HgI6 octahedra. There are a spread of Hg–I bond distances ranging from 2.65–3.77 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1199294
title: Materials Data on ReCl3 by Materials Project

description: ReCl3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ReCl3 sheets oriented in the (0, 0, 1) direction. Re3+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.26–2.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Re3+ atoms. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.
DOI: 10.17188/1199295
title: Materials Data on Nd4Bi3 by Materials Project

description: Nd4Bi3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are three shorter (3.24 Å) and three longer (3.48 Å) Nd–Bi bond lengths. Bi is bonded to eight equivalent Nd atoms to form a mixture of distorted corner, edge, and face-sharing BiNd8 hexagonal bipyramids.
DOI: 10.17188/1199297
title: Materials Data on HgBr by Materials Project

description: HgBr crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hg1+ is bonded in a distorted single-bond geometry to one Hg1+ and five equivalent Br1- atoms. The Hg–Hg bond length is 2.63 Å. There are one shorter (2.58 Å) and four longer (3.54 Å) Hg–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to five equivalent Hg1+ atoms.
DOI: 10.17188/1199298
title: Materials Data on WCl6 by Materials Project

description: WCl6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of three tungsten(vi) chloride molecules. W6+ is bonded in an octahedral geometry to six Cl1- atoms. All W–Cl bond lengths are 2.31 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1199299
title: Materials Data on NiBi3 by Materials Project

description: NiBi3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two NiBi3 ribbons oriented in the (1, 0, 0) direction. Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Bi atoms. Both Ni–Ni bond lengths are 2.65 Å. There are a spread of Ni–Bi bond distances ranging from 2.73–2.79 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a single-bond geometry to one Ni atom. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent Ni atoms. In the third Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent Ni atoms.
DOI: 10.17188/1199300
title: Materials Data on Nb2C by Materials Project

description: Nb2C is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb2C sheet oriented in the (0, 0, 1) direction. Nb2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.21 Å. C4- is bonded to six equivalent Nb2+ atoms to form edge-sharing CNb6 octahedra.
DOI: 10.17188/1199301
title: Materials Data on In5Bi3 by Materials Project

description: In5Bi3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded to six Bi atoms to form corner-sharing InBi6 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. There are four shorter (3.21 Å) and two longer (3.37 Å) In–Bi bond lengths. In the second In site, In is bonded in a 5-coordinate geometry to four equivalent In and five Bi atoms. There are a spread of In–In bond distances ranging from 3.35–3.48 Å. There are a spread of In–Bi bond distances ranging from 3.31–3.42 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to ten In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight In atoms.
DOI: 10.17188/1199302
title: Materials Data on SrI2 by Materials Project

description: SrI2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr2+ is bonded to seven I1- atoms to form a mixture of distorted edge and corner-sharing SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.32–3.49 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms. In the second I1- site, I1- is bonded to four equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing ISr4 tetrahedra.
DOI: 10.17188/1199303
title: Materials Data on SnI4 by Materials Project

description: SnI4 is Iron carbide-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight stannic iodide molecules. Sn4+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.70 Å) and three longer (2.71 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Sn4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1199304
title: Materials Data on NdCl3 by Materials Project

description: NdCl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. There are six shorter (2.90 Å) and three longer (2.97 Å) Nd–Cl bond lengths. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Nd3+ atoms.
DOI: 10.17188/1199305
title: Materials Data on BCl3 by Materials Project

description: BCl3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two boron trichloride molecules. B3+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All B–Cl bond lengths are 1.74 Å. Cl1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1199306
title: Materials Data on XeF4 by Materials Project

description: XeF4 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two XeF4 clusters. Xe is bonded in a square co-planar geometry to four equivalent F atoms. All Xe–F bond lengths are 2.04 Å. F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1199307
title: Materials Data on Sc7Cl12 by Materials Project

description: Sc7Cl12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Cl atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.56 Å. In the second Sc site, Sc is bonded to five Cl atoms to form ScCl5 square pyramids that share corners with six equivalent ScCl5 square pyramids, an edgeedge with one ScCl6 octahedra, and an edgeedge with one ScCl5 square pyramid. There are a spread of Sc–Cl bond distances ranging from 2.55–2.83 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.
DOI: 10.17188/1199308
title: Materials Data on La4Bi3 by Materials Project

description: La4Bi3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La is bonded to six equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing LaBi6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.32 Å) and three longer (3.54 Å) La–Bi bond lengths. Bi is bonded to eight equivalent La atoms to form a mixture of distorted corner, edge, and face-sharing BiLa8 hexagonal bipyramids.
DOI: 10.17188/1199309
title: Materials Data on In2Bi by Materials Project

description: In2Bi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to two equivalent In and six equivalent Bi atoms. Both In–In bond lengths are 3.34 Å. All In–Bi bond lengths are 3.63 Å. In the second In site, In is bonded to five equivalent Bi atoms to form a mixture of edge and corner-sharing InBi5 trigonal bipyramids. There are three shorter (3.22 Å) and two longer (3.34 Å) In–Bi bond lengths. Bi is bonded to eleven In atoms to form a mixture of distorted face and corner-sharing BiIn11 trigonal bipyramids.
DOI: 10.17188/1199310
title: Materials Data on BI3 by Materials Project

description: BI3 is beta Sn-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two boron triiodide molecules. B3+ is bonded in a trigonal planar geometry to three equivalent I1- atoms. All B–I bond lengths are 2.13 Å. I1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1199311
title: Materials Data on P2Os by Materials Project

description: OsP2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Os2- is bonded to six equivalent P1+ atoms to form a mixture of corner and edge-sharing OsP6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.36 Å) and four longer (2.40 Å) Os–P bond lengths. P1+ is bonded in a distorted trigonal planar geometry to three equivalent Os2- atoms.
DOI: 10.17188/1199312
title: Materials Data on HgI2 by Materials Project

description: HgI2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two HgI2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to four equivalent I1- atoms to form corner-sharing HgI4 tetrahedra. All Hg–I bond lengths are 2.87 Å. I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1199313
title: Materials Data on KCl by Materials Project

description: KCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form a mixture of corner and edge-sharing KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.19 Å. Cl1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing ClK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199314
title: Materials Data on LaI2 by Materials Project

description: LaI2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two LaI2 sheets oriented in the (0, 0, 1) direction. La2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All La–I bond lengths are 3.37 Å. I1- is bonded in a 4-coordinate geometry to four equivalent La2+ atoms.
DOI: 10.17188/1199315
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 is Antimony trioxide-like structured and crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1199316
title: Materials Data on U3Bi4 by Materials Project

description: U3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U is bonded to eight equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing UBi8 hexagonal bipyramids. There are four shorter (3.20 Å) and four longer (3.28 Å) U–Bi bond lengths. Bi is bonded to six equivalent U atoms to form a mixture of distorted edge, corner, and face-sharing BiU6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1199317
title: Materials Data on TlI by Materials Project

description: TlI is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Tl–I bond lengths are 3.71 Å. I1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.
DOI: 10.17188/1199318
title: Materials Data on BaCl2 by Materials Project

description: BaCl2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.71 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.
DOI: 10.17188/1199319
title: Materials Data on DyRh by Materials Project

description: DyRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Dy–Rh bond lengths are 2.97 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1199320
title: Materials Data on BaBi3 by Materials Project

description: BaBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Bi atoms to form a mixture of corner and face-sharing BaBi12 cuboctahedra. All Ba–Bi bond lengths are 3.66 Å. Bi is bonded in a square co-planar geometry to four equivalent Ba atoms.
DOI: 10.17188/1199321
title: Materials Data on InI by Materials Project

description: InI crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two InI sheets oriented in the (0, 1, 0) direction. In1+ is bonded to five equivalent I1- atoms to form a mixture of corner and edge-sharing InI5 square pyramids. There are one shorter (3.28 Å) and four longer (3.50 Å) In–I bond lengths. I1- is bonded to five equivalent In1+ atoms to form a mixture of corner and edge-sharing IIn5 square pyramids.
DOI: 10.17188/1199322
title: Materials Data on FeCl3 by Materials Project

description: FeCl3 is Bismuth triodide structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three FeCl3 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to six equivalent Cl1- atoms to form edge-sharing FeCl6 octahedra. All Fe–Cl bond lengths are 2.27 Å. Cl1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.