cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715078
title: Materials Data on MgF2 by Materials Project

description: MgF2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five F1- atoms to form a mixture of distorted edge and corner-sharing MgF5 trigonal bipyramids. There are a spread of Mg–F bond distances ranging from 1.89–2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1715079
title: Materials Data on LiCuS 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: 10.17188/1715080
title: Materials Data on UV5P3 by Materials Project

description: UV5P3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six P atoms. There are a spread of U–P bond distances ranging from 2.82–2.84 Å. There are five inequivalent V sites. In the first V site, V is bonded to four P atoms to form a mixture of distorted corner and edge-sharing VP4 tetrahedra. There are a spread of V–P bond distances ranging from 2.38–2.50 Å. In the second V site, V is bonded to four P atoms to form a mixture of distorted corner and edge-sharing VP4 tetrahedra. There are a spread of V–P bond distances ranging from 2.38–2.48 Å. In the third V site, V is bonded in a 4-coordinate geometry to four P atoms. There are a spread of V–P bond distances ranging from 2.40–2.47 Å. In the fourth V site, V is bonded in a 4-coordinate geometry to four P atoms. There are a spread of V–P bond distances ranging from 2.44–2.55 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.51 Å) and one longer (2.61 Å) V–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven V atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven V atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven V atoms.
DOI: 10.17188/1715081
title: Materials Data on LuTh by Materials Project

description: ThLu is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Lu atoms to form ThLu6Th6 cuboctahedra that share corners with twelve ThLu6Th6 cuboctahedra, edges with twelve ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent ThLu6Th6 cuboctahedra, and faces with twelve LuLu6Th6 cuboctahedra. All Th–Th bond lengths are 3.52 Å. All Th–Lu bond lengths are 3.50 Å. In the second Th site, Th is bonded to ten equivalent Th and six Lu atoms to form ThLu6Th10 cuboctahedra that share corners with ten LuLu6Th6 cuboctahedra, corners with twelve ThLu6Th6 cuboctahedra, edges with eight LuLu6Th6 cuboctahedra, edges with sixteen ThLu6Th6 cuboctahedra, faces with sixteen equivalent ThLu6Th10 cuboctahedra, and faces with eighteen LuLu6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.52–7.04 Å. All Th–Lu bond lengths are 3.50 Å. There are three inequivalent Lu sites. In the first Lu site, Lu is bonded to six equivalent Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with twelve LuLu6Th6 cuboctahedra, edges with twelve equivalent ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with twelve equivalent ThLu6Th6 cuboctahedra. All Lu–Lu bond lengths are 3.52 Å. In the second Lu site, Lu is bonded to six Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with five equivalent ThLu6Th10 cuboctahedra, corners with twelve LuLu6Th6 cuboctahedra, edges with ten ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with fifteen ThLu6Th6 cuboctahedra. All Lu–Th bond lengths are 3.50 Å. All Lu–Lu bond lengths are 3.52 Å. In the third Lu site, Lu is bonded to six Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with five equivalent ThLu6Th10 cuboctahedra, corners with twelve LuLu6Th6 cuboctahedra, edges with ten ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with fifteen ThLu6Th6 cuboctahedra. All Lu–Lu bond lengths are 3.52 Å.
DOI: 10.17188/1715082
title: Materials Data on PaTe2Pd by Materials Project

description: PaPdTe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a distorted body-centered cubic geometry to six equivalent Pd and eight equivalent Te atoms. All Pa–Pd bond lengths are 3.65 Å. All Pa–Te bond lengths are 3.16 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Pa and eight equivalent Te atoms. All Pd–Te bond lengths are 3.16 Å. Te is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Pd atoms.
DOI: 10.17188/1715083
title: Materials Data on MgMn2(CuO4)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: 10.17188/1715084
title: Materials Data on Tl2HgTe by Materials Project

description: HgTl2Te is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two mercury molecules and two thallium telluride molecules.
DOI: 10.17188/1715085
title: Materials Data on Li3V(Si2O5)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: 10.17188/1715087
title: Materials Data on LiNbRu2 by Materials Project

description: LiNbRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Li–Ru bond lengths are 2.66 Å. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.66 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Nb atoms.
DOI: 10.17188/1715088
title: Materials Data on DySnRh by Materials Project

description: DyRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.00 Å) and one longer (3.10 Å) Dy–Rh bond lengths. There are two shorter (3.17 Å) and four longer (3.33 Å) Dy–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.75 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Dy and four Rh atoms.
DOI: 10.17188/1715090
title: Materials Data on Rb9Cu7P8(ClO4)7 by Materials Project

description: Rb9Cu7P8(O4Cl)7 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.33 Å. There are one shorter (3.20 Å) and two longer (3.30 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- and two equivalent Cl1- atoms. There are four shorter (3.26 Å) and eight longer (3.31 Å) Rb–O bond lengths. Both Rb–Cl bond lengths are 3.41 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to seven O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.52 Å. There are one shorter (3.20 Å) and two longer (3.87 Å) Rb–Cl bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted CuClO4 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra and corners with three equivalent CuClO4 trigonal bipyramids. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. The Cu–Cl bond length is 2.72 Å. In the second Cu2+ site, Cu2+ is bonded to four equivalent O2- and one Cl1- atom to form distorted CuClO4 square pyramids that share corners with four equivalent PO4 tetrahedra. All Cu–O bond lengths are 1.98 Å. The Cu–Cl bond length is 2.64 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuClO4 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CuClO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two equivalent P5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Rb1+ and four equivalent Cu2+ atoms to form distorted corner-sharing ClRb2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Cl1- site, Cl1- is bonded in a distorted trigonal bipyramidal geometry to four Rb1+ and one Cu2+ atom.
DOI: 10.17188/1715091
title: Materials Data on Cd3Co2(CN)12 by Materials Project

description: Cd(CoCd(CN)6)2 is alpha Rhenium trioxide-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional and consists of one cadmium molecule and one CoCd(CN)6 framework. In the CoCd(CN)6 framework, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six C+2.17+ atoms. All Co–C bond lengths are 1.87 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six C+2.17+ atoms. All Co–C bond lengths are 1.87 Å. Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Cd–N bond distances ranging from 2.27–2.41 Å. There are three inequivalent C+2.17+ sites. In the first C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C+2.17+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C+2.17+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C+2.17+ atom.
DOI: 10.17188/1715092
title: Materials Data on ScGaCu by Materials Project

description: ScCuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.88–3.03 Å. There are a spread of Sc–Ga bond distances ranging from 2.92–3.04 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Sc, one Cu, and three equivalent Ga atoms. The Cu–Cu bond length is 2.50 Å. There are two shorter (2.44 Å) and one longer (2.78 Å) Cu–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Sc, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 2.54 Å.
DOI: 10.17188/1715093
title: Materials Data on Cd2GaAgSe4 by Materials Project

description: Cd2AgGaSe4 is Stannite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, and corners with eight CdSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.59–2.68 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.59–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.60–2.89 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, and corners with eight CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form corner-sharing SeCd2Ga2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+ and two Cd2+ atoms to form corner-sharing SeCd2Ag2 tetrahedra. In the third Se2- site, Se2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SeCd2GaAg tetrahedra. In the fourth Se2- site, Se2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SeCd2GaAg tetrahedra.
DOI: 10.17188/1715095
title: Materials Data on Co4(CuO4)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: 10.17188/1715096
title: Materials Data on LiTiNF6 by Materials Project

description: LiTiF5NF crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of eight monofluoroamine molecules and one LiTiF5 framework. In the LiTiF5 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent TiF5 trigonal bipyramids. There is two shorter (1.88 Å) and two longer (1.98 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–F bond length. Ti4+ is bonded to five F1- atoms to form TiF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra. There are a spread of Ti–F bond distances ranging from 1.79–1.89 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom.
DOI: 10.17188/1715097
title: Materials Data on Fe6Ni3S8 by Materials Project

description: Fe6Ni3S8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six equivalent NiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.09 Å) and three longer (2.18 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–S bond distances ranging from 2.14–2.23 Å. In the third Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six equivalent FeS4 tetrahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.12 Å) and three longer (2.23 Å) Fe–S bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with nine equivalent NiS4 tetrahedra and corners with fifteen FeS4 tetrahedra. There are three shorter (2.31 Å) and three longer (2.33 Å) Fe–S bond lengths. Ni+1.33+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with two equivalent FeS4 tetrahedra, corners with four equivalent NiS4 tetrahedra, and edges with three FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ni–S bond distances ranging from 2.12–2.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one Fe2+ and three equivalent Ni+1.33+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Fe2+ and one Ni+1.33+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Fe2+ and two equivalent Ni+1.33+ atoms.
DOI: 10.17188/1715098
title: Materials Data on Li3Co3(PO4)4 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: 10.17188/1715099
title: Materials Data on Na3LiWO5 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: 10.17188/1715100
title: Materials Data on ZrTiZn2 by Materials Project

description: ZrTiZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrTiZn2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Zn atoms. Both Zr–Zn bond lengths are 2.81 Å. Ti is bonded in a linear geometry to two equivalent Zn atoms. Both Ti–Zn bond lengths are 2.71 Å. Zn is bonded in a linear geometry to one Zr and one Ti atom.
DOI: 10.17188/1715102
title: Materials Data on LiVCr(P2O7)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: 10.17188/1715103
title: Materials Data on Li4VCo3O8 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: 10.17188/1715105
title: Materials Data on TbGa3Ru by Materials Project

description: TbRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Tb–Ru bond lengths are 3.23 Å. There are eight shorter (2.98 Å) and two longer (3.23 Å) Tb–Ga bond lengths. Ru is bonded to four equivalent Tb and eight equivalent Ga atoms to form distorted RuTb4Ga8 cuboctahedra that share corners with four equivalent RuTb4Ga8 cuboctahedra, edges with four equivalent GaTb6 octahedra, and faces with eight equivalent RuTb4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.68 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Tb atoms to form GaTb6 octahedra that share corners with six equivalent GaTb6 octahedra and edges with twelve equivalent RuTb4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.72 Å.
DOI: 10.17188/1715106
title: Materials Data on Rb2PrI5 by Materials Project

description: Rb2PrI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.74–4.07 Å. Pr3+ is bonded to seven I1- atoms to form distorted edge-sharing PrI7 pentagonal bipyramids. There are a spread of Pr–I bond distances ranging from 3.20–3.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pr3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Pr3+ atoms. In the third I1- site, I1- is bonded to four equivalent Rb1+ and one Pr3+ atom to form a mixture of distorted edge, face, and corner-sharing IRb4Pr trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent Rb1+ and one Pr3+ atom to form a mixture of distorted edge, face, and corner-sharing IRb4Pr trigonal bipyramids.