cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199323
title: Materials Data on MgI2 by Materials Project

description: MgI2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one MgI2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent I1- atoms to form edge-sharing MgI6 octahedra. All Mg–I bond lengths are 2.95 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1199324
title: Materials Data on BiPd by Materials Project

description: PdBi crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.08 Å. There are a spread of Pd–Bi bond distances ranging from 2.89–3.34 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.92–3.12 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. The Pd–Pd bond length is 3.13 Å. There are a spread of Pd–Bi bond distances ranging from 2.90–3.29 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.92–3.12 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to seven Pd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms.
DOI: 10.17188/1199325
title: Materials Data on ClO2 by Materials Project

description: ClO2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight hypochlorous acid;hydrate molecules. there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17188/1199326
title: Materials Data on UCl3 by Materials Project

description: UCl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. U3+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. There are six shorter (2.91 Å) and three longer (2.96 Å) U–Cl bond lengths. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent U3+ atoms.
DOI: 10.17188/1199327
title: Materials Data on SrCl2 by Materials Project

description: SrCl2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Sr–Cl bond lengths are 3.05 Å. Cl1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra.
DOI: 10.17188/1199328
title: Materials Data on Tb3Ge5 by Materials Project

description: Tb3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.96–3.48 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.98–3.49 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.65 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Tb and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Tb and two equivalent Ge atoms.
DOI: 10.17188/1199329
title: Materials Data on MgCl2 by Materials Project

description: MgCl2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three MgCl2 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent Cl1- atoms to form edge-sharing MgCl6 octahedra. All Mg–Cl bond lengths are 2.53 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1199330
title: Materials Data on PrCl3 by Materials Project

description: PrCl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. There are six shorter (2.93 Å) and three longer (2.97 Å) Pr–Cl bond lengths. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Pr3+ atoms.
DOI: 10.17188/1199331
title: Materials Data on CuBr by Materials Project

description: CuBr is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Br1- atoms to form corner-sharing CuBr4 trigonal pyramids. There are three shorter (2.48 Å) and one longer (2.60 Å) Cu–Br bond lengths. Br1- is bonded to four equivalent Cu1+ atoms to form corner-sharing BrCu4 trigonal pyramids.
DOI: 10.17188/1199332
title: Materials Data on CaCl2 by Materials Project

description: CaCl2 is Hydrophilite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.76 Å) and two longer (2.77 Å) Ca–Cl bond lengths. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1199333
title: Materials Data on ThCl4 by Materials Project

description: ThCl4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (2.73 Å) and four longer (2.94 Å) Th–Cl bond lengths. Cl1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1199334
title: Materials Data on SnBr4 by Materials Project

description: SnBr4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tin(iv) bromide molecules. Sn4+ is bonded in a tetrahedral geometry to four Br1- atoms. All Sn–Br bond lengths are 2.48 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1199335
title: Materials Data on Bi2Rh by Materials Project

description: RhBi2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh is bonded to six Bi atoms to form a mixture of edge and corner-sharing RhBi6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Rh–Bi bond distances ranging from 2.72–2.81 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent Rh atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to three equivalent Rh atoms.
DOI: 10.17188/1199336
title: Materials Data on AsI3 by Materials Project

description: AsI3 is Bismuth triodide structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three AsI3 sheets oriented in the (0, 0, 1) direction. As3+ is bonded to six equivalent I1- atoms to form edge-sharing AsI6 octahedra. There are three shorter (2.72 Å) and three longer (3.17 Å) As–I bond lengths. I1- is bonded in an L-shaped geometry to two equivalent As3+ atoms.
DOI: 10.17188/1199337
title: Materials Data on CuBr2 by Materials Project

description: CuBr2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two CuBr2 ribbons oriented in the (0, 1, 0) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 2.42 Å. Br1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1199338
title: Materials Data on YAl2 by Materials Project

description: Al2Y is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Al atoms. All Y–Y bond lengths are 3.41 Å. All Y–Al bond lengths are 3.27 Å. Al is bonded to six equivalent Y and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlY6Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å.
DOI: 10.17188/1199339
title: Materials Data on YbCl2 by Materials Project

description: YbCl2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Yb2+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.74–2.87 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Yb2+ atoms to form a mixture of edge and corner-sharing ClYb4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to three equivalent Yb2+ atoms.
DOI: 10.17188/1199340
title: Materials Data on PrBr3 by Materials Project

description: PrBr3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine equivalent Br1- atoms. There are six shorter (3.08 Å) and three longer (3.20 Å) Pr–Br bond lengths. Br1- is bonded in a trigonal non-coplanar geometry to three equivalent Pr3+ atoms.
DOI: 10.17188/1199341
title: Materials Data on Li3Bi by Materials Project

description: Li3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing LiLi4Bi4 tetrahedra. All Li–Li bond lengths are 2.92 Å. All Li–Bi bond lengths are 2.92 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Bi atoms. All Li–Bi bond lengths are 3.37 Å. Bi is bonded in a body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1199342
title: Materials Data on TiI3 by Materials Project

description: TiI3 crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one TiI3 ribbon oriented in the (0, 0, 1) direction. Ti3+ is bonded to six equivalent I1- atoms to form face-sharing TiI6 octahedra. All Ti–I bond lengths are 2.80 Å. I1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1199343
title: Materials Data on BiTe by Materials Project

description: BiTe is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two BiTe sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.28 Å) Bi–Te bond lengths. In the second Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.09 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.70 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms. In the second Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of distorted edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1199344
title: Materials Data on BBr3 by Materials Project

description: BBr3 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 tribromide molecules. B3+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All B–Br bond lengths are 1.91 Å. Br1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1199345
title: Materials Data on Nb6I11 by Materials Project

description: Nb6I11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the second Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the third Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.99 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–3.00 Å. There are eleven inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a bent 150 degrees geometry to two Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms.
DOI: 10.17188/1199346
title: Materials Data on CuBr by Materials Project

description: CuBr is Boron Nitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CuBr sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Cu–Br bond lengths are 2.39 Å. Br1- is bonded in a trigonal planar geometry to three equivalent Cu1+ atoms.
DOI: 10.17188/1199347
title: Materials Data on PCl5 by Materials Project

description: PCl5 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two PCl6 clusters. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of P–Cl bond distances ranging from 2.16–2.20 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1199348
title: Materials Data on FeCl2 by Materials Project

description: FeCl2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three FeCl2 sheets oriented in the (0, 0, 1) direction. Fe2+ is bonded to six equivalent Cl1- atoms to form edge-sharing FeCl6 octahedra. All Fe–Cl bond lengths are 2.47 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Fe2+ atoms.
DOI: 10.17188/1199349
title: Materials Data on BeCu by Materials Project

description: CuBe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Be–Cu bond lengths are 2.33 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Be atoms.
DOI: 10.17188/1199350
title: Materials Data on PCl3 by Materials Project

description: PCl3 is Ammonia-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four phosphorus trichloride molecules. P3+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. All P–Cl bond lengths are 2.07 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P3+ atom.
DOI: 10.17188/1199351
title: Materials Data on AgBr by Materials Project

description: AgBr is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Br1- atoms to form a mixture of corner and edge-sharing AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.93 Å. Br1- is bonded to six equivalent Ag1+ atoms to form a mixture of corner and edge-sharing BrAg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199352
title: Materials Data on FeBr3 by Materials Project

description: FeBr3 is Bismuth triodide structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three FeBr3 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to six equivalent Br1- atoms to form edge-sharing FeBr6 octahedra. All Fe–Br bond lengths are 2.43 Å. Br1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1199353
title: Materials Data on TmBi by Materials Project

description: TmBi is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing TmBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Bi bond lengths are 3.13 Å. Bi is bonded to six equivalent Tm atoms to form a mixture of edge and corner-sharing BiTm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199354
title: Materials Data on UCl4 by Materials Project

description: UCl4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (2.65 Å) and four longer (2.93 Å) U–Cl bond lengths. Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms.
DOI: 10.17188/1199355
title: Materials Data on BiF3 by Materials Project

description: BiF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.28–2.49 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1199356
title: Materials Data on Ta3I7 by Materials Project

description: Ta3I7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ta3I7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four I atoms. All Ta–I bond lengths are 2.84 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Ta–I bond distances ranging from 2.81–3.18 Å. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second I site, I is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third I site, I is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth I site, I is bonded in a distorted bent 120 degrees geometry to two equivalent Ta atoms. In the fifth I site, I is bonded in a 2-coordinate geometry to two Ta atoms.
DOI: 10.17188/1199357
title: Materials Data on PrCd2 by Materials Project

description: Cd2Pr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded to two equivalent Pr and twelve equivalent Cd atoms to form a mixture of distorted edge, face, and corner-sharing PrPr2Cd12 cuboctahedra. Both Pr–Pr bond lengths are 3.50 Å. All Pr–Cd bond lengths are 3.44 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Pr and five equivalent Cd atoms. There are three shorter (2.96 Å) and two longer (3.50 Å) Cd–Cd bond lengths.
DOI: 10.17188/1199358
title: Materials Data on CoCl2 by Materials Project

description: CoCl2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three CoCl2 sheets oriented in the (0, 0, 1) direction. Co2+ is bonded to six equivalent Cl1- atoms to form edge-sharing CoCl6 octahedra. All Co–Cl bond lengths are 2.43 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Co2+ atoms.
DOI: 10.17188/1199359
title: Materials Data on YBi by Materials Project

description: YBi is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded to six equivalent Bi atoms to form a mixture of corner and edge-sharing YBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Bi bond lengths are 3.17 Å. Bi is bonded to six equivalent Y atoms to form a mixture of corner and edge-sharing BiY6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199360
title: Materials Data on UI3 by Materials Project

description: UI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UI3 sheets oriented in the (0, 1, 0) direction. U3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of U–I bond distances ranging from 3.12–3.44 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent U3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent U3+ atoms.