cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747343
title: Materials Data on CsRe2N3 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: 10.17188/1747344
title: Materials Data on Fe(CoN)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: 10.17188/1747346
title: Materials Data on Eu5Sn3H by Materials Project

description: Eu5Sn3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six Sn atoms to form distorted corner-sharing EuSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are four shorter (3.32 Å) and two longer (3.81 Å) Eu–Sn bond lengths. In the second Eu site, Eu is bonded in a distorted single-bond geometry to five Sn and one H atom. There are a spread of Eu–Sn bond distances ranging from 3.36–3.48 Å. The Eu–H bond length is 2.47 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Eu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Eu and one Sn atom. The Sn–Sn bond length is 2.95 Å. H is bonded in a tetrahedral geometry to four equivalent Eu atoms.
DOI: 10.17188/1747347
title: Materials Data on Li2Mn3(BO3)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: 10.17188/1747348
title: Materials Data on ZnInRh2 by Materials Project

description: Rh2ZnIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2ZnIn ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Zn and one In atom. The Rh–Zn bond length is 2.49 Å. The Rh–In bond length is 2.57 Å. Zn is bonded in a linear geometry to two equivalent Rh atoms. In is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1747349
title: Materials Data on Dy3Cu20Sb11 by Materials Project

description: Dy3Cu20Sb11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.16 Å) and four longer (3.39 Å) Dy–Sb bond lengths. There are four inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded in a 6-coordinate geometry to three equivalent Cu+1.20+ and three equivalent Sb3- atoms. All Cu–Cu bond lengths are 2.45 Å. All Cu–Sb bond lengths are 2.66 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. There are a spread of Cu–Sb bond distances ranging from 2.68–2.78 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. There are a spread of Cu–Sb bond distances ranging from 2.68–2.76 Å. In the fourth Cu+1.20+ site, Cu+1.20+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. There are a spread of Cu–Sb bond distances ranging from 2.64–2.75 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent Dy3+ and six Cu+1.20+ atoms. In the second Sb3- site, Sb3- is bonded in a cuboctahedral geometry to twelve equivalent Cu+1.20+ atoms. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent Dy3+ and six Cu+1.20+ atoms. In the fourth Sb3- site, Sb3- is bonded in a cuboctahedral geometry to twelve equivalent Cu+1.20+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Cu+1.20+ atoms.
DOI: 10.17188/1747350
title: Materials Data on Sr2Ni(NO2)6 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: 10.17188/1747351
title: Materials Data on La4Mn4O11 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: 10.17188/1747353
title: Materials Data on TmInCo4 by Materials Project

description: TmCo4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Co and four equivalent In atoms. All Tm–Co bond lengths are 2.91 Å. All Tm–In bond lengths are 3.04 Å. Co is bonded to three equivalent Tm, six equivalent Co, and three equivalent In atoms to form a mixture of edge, face, and corner-sharing CoTm3In3Co6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.49 Å) Co–Co bond lengths. All Co–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to four equivalent Tm and twelve equivalent Co atoms.
DOI: 10.17188/1747354
title: Materials Data on NbCrO4 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: 10.17188/1747355
title: Materials Data on K4ZrO4 by Materials Project

description: K4ZrO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.99 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.22 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent ZrO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.68–2.72 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent ZrO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one ZrO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.93 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids, corners with four equivalent KO4 trigonal pyramids, and an edgeedge with one KO5 trigonal bipyramid. There are one shorter (2.00 Å) and three longer (2.01 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Zr4+ atom to form distorted edge-sharing OK5Zr octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Zr4+ atom.
DOI: 10.17188/1747356
title: Materials Data on Na4W8XeO6 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: 10.17188/1747357
title: Materials Data on Hf3(CrGa2)2 by Materials Project

description: Hf3(CrGa2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.71–3.02 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Cr and eight Ga atoms. Both Hf–Cr bond lengths are 2.94 Å. There are a spread of Hf–Ga bond distances ranging from 2.92–3.12 Å. In the third Hf site, Hf is bonded in a 8-coordinate geometry to two equivalent Cr and eight Ga atoms. Both Hf–Cr bond lengths are 2.80 Å. There are a spread of Hf–Ga bond distances ranging from 2.76–3.25 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.94 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–2.93 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.95 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–2.94 Å. In the sixth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.99 Å. There are a spread of Hf–Ga bond distances ranging from 2.74–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to five Hf, two equivalent Cr, and five Ga atoms. There are one shorter (2.38 Å) and one longer (2.88 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.55–2.60 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Ga atoms. The Cr–Cr bond length is 2.47 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.71 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to seven Hf and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.69 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, two equivalent Cr, and three Ga atoms. The Ga–Ga bond length is 2.62 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four Hf, four Cr, and one Ga atom. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms.
DOI: 10.17188/1747358
title: Materials Data on GdMgTl by Materials Project

description: MgGdTl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.01 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.00 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.01 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are a spread of Gd–Tl bond distances ranging from 3.27–3.30 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.27 Å) and four longer (3.29 Å) Gd–Tl bond lengths. In the third Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.27 Å) and four longer (3.28 Å) Gd–Tl bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to three Mg and six Gd atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three Mg and six Gd atoms. In the third Tl site, Tl is bonded in a 9-coordinate geometry to six Mg and three Gd atoms.
DOI: 10.17188/1747359
title: Materials Data on LiMgH14Cl3O7 by Materials Project

description: Mg(H2O)6LiH2OCl3 is Tetraauricupride structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one magnesium;hexahydrate molecule and one LiH2OCl3 cluster. In the LiH2OCl3 cluster, Li1+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The Li–O bond length is 1.94 Å. There are a spread of Li–Cl bond distances ranging from 2.37–2.45 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Li1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Li1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Li1+ atom.
DOI: 10.17188/1747360
title: Materials Data on La2AgSb3 by Materials Project

description: (LaSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two LaSb clusters. In each LaSb cluster, La3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The La–Sb bond length is 2.73 Å. Sb+2.33- is bonded in a single-bond geometry to one La3+ atom.
DOI: 10.17188/1747361
title: Materials Data on RbTm3O6 by Materials Project

description: TmRbTm2O4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two thulium molecules; four water molecules; and one RbTm2O4 sheet oriented in the (0, 0, 1) direction. In the RbTm2O4 sheet, Rb is bonded in a square co-planar geometry to four equivalent O atoms. All Rb–O bond lengths are 2.81 Å. Tm is bonded in a linear geometry to two equivalent O atoms. Both Tm–O bond lengths are 1.95 Å. O is bonded in a linear geometry to one Rb and one Tm atom.
DOI: 10.17188/1747362
title: Materials Data on H3CO3 by Materials Project

description: CH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formic acid water molecules. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1747363
title: Materials Data on Ce2Si3Rh by Materials Project

description: Ce2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to twelve equivalent Si4- atoms to form CeSi12 cuboctahedra that share edges with twelve equivalent CeSi8 hexagonal bipyramids, faces with two equivalent CeSi12 cuboctahedra, and faces with six equivalent CeSi8 hexagonal bipyramids. There are six shorter (3.12 Å) and six longer (3.13 Å) Ce–Si bond lengths. In the second Ce4+ site, Ce4+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with eight equivalent CeSi8 hexagonal bipyramids, edges with four equivalent CeSi12 cuboctahedra, edges with four equivalent CeSi8 hexagonal bipyramids, faces with two equivalent CeSi12 cuboctahedra, and faces with two equivalent CeSi8 hexagonal bipyramids. There are four shorter (3.11 Å) and four longer (3.17 Å) Ce–Si bond lengths. Rh4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Rh–Si bond lengths are 2.40 Å. Si4- is bonded in a 1-coordinate geometry to six Ce4+, one Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.36 Å.
DOI: 10.17188/1747364
title: Materials Data on Er3Ga5 by Materials Project

description: Er3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.83–3.27 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.96–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.88 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Er and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.03 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Er and three Ga atoms.
DOI: 10.17188/1747365
title: Materials Data on CuH10(ClO6)3 by Materials Project

description: (Cu(H2O)5)2O2(ClO4)6 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of three copper pentahydrate molecules, three water molecules, and nine ClO4 clusters. In each ClO4 cluster, there are four 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 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1747367
title: Materials Data on CaBe3Co2(SiO4)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: 10.17188/1747369
title: Materials Data on MoP2O7 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: 10.17188/1747370
title: Materials Data on MnZnAu2 by Materials Project

description: MnAu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mn–Au bond lengths are 2.77 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Zn atoms. All Au–Zn bond lengths are 2.77 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1747371
title: Materials Data on Al3(V3C2)4 by Materials Project

description: Al3(V3C2)4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to five C atoms to form a mixture of corner and edge-sharing VC5 square pyramids. There are a spread of V–C bond distances ranging from 1.98–2.10 Å. In the second V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.76 Å. All V–C bond lengths are 1.98 Å. In the third V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.72 Å. All V–C bond lengths are 2.03 Å. Al is bonded to six V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six equivalent CV6 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent CV6 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are two shorter (2.89 Å) and four longer (2.94 Å) Al–Al bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent V atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second C site, C is bonded to six V atoms to form CV6 octahedra that share corners with three equivalent AlAl6V6 cuboctahedra, corners with two equivalent CV6 octahedra, edges with three equivalent AlAl6V6 cuboctahedra, and edges with eight CV6 octahedra. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1747372
title: Materials Data on Li2CoSn(PO4)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: 10.17188/1747373
title: Materials Data on PrSmO2 by Materials Project

description: SmPrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm is bonded to six O atoms to form SmO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent SmO6 octahedra, edges with four equivalent SmO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.46 Å) and four longer (2.52 Å) Sm–O bond lengths. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.52 Å) and two longer (2.57 Å) Pr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Sm and three equivalent Pr atoms to form a mixture of corner and edge-sharing OPr3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to three equivalent Sm and three equivalent Pr atoms to form a mixture of corner and edge-sharing OPr3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to three equivalent Sm and three equivalent Pr atoms to form a mixture of corner and edge-sharing OPr3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.52 Å) and one longer (2.57 Å) O–Pr bond lengths.