cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708295
title: Materials Data on Sm2Cl2O by Materials Project

description: Sm2OCl2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sm2OCl2 cluster. Sm2+ is bonded in a linear geometry to one O2- and one Cl1- atom. The Sm–O bond length is 2.13 Å. The Sm–Cl bond length is 2.52 Å. O2- is bonded in a linear geometry to two equivalent Sm2+ atoms. Cl1- is bonded in a single-bond geometry to one Sm2+ atom.
DOI: 10.17188/1708297
title: Materials Data on SiNiPd by Materials Project

description: PdNiSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six equivalent NiSi4 tetrahedra, corners with ten equivalent PdSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent PdSi5 trigonal bipyramids. There are one shorter (2.45 Å) and four longer (2.56 Å) Pd–Si bond lengths. Ni2+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with ten equivalent NiSi4 tetrahedra, corners with six equivalent PdSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent PdSi5 trigonal bipyramids. All Ni–Si bond lengths are 2.33 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pd2+ and three equivalent Ni2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Pd2+ and six equivalent Ni2+ atoms.
DOI: 10.17188/1708298
title: Materials Data on Th2(GeIr)3 by Materials Project

description: Th2(IrGe)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to four equivalent Th, one Ir, and one Ge atom. All Th–Th bond lengths are 2.95 Å. The Th–Ir bond length is 2.53 Å. The Th–Ge bond length is 3.16 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted linear geometry to one Th and one Ge atom. The Ir–Ge bond length is 2.48 Å. In the second Ir site, Ir is bonded in a distorted linear geometry to two equivalent Ge atoms. Both Ir–Ge bond lengths are 2.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to one Th, one Ir, and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing GeThGe4Ir octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Ge bond lengths are 2.95 Å. In the second Ge site, Ge is bonded in a distorted linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1708299
title: Materials Data on Nd(ZnP)3 by Materials Project

description: Nd(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent P3- atoms to form NdP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent NdP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Nd–P bond lengths are 2.93 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.34 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent NdP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent NdP6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.42 Å) and three longer (2.49 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Nd3+ and three equivalent Zn2+ atoms to form distorted PNd3Zn3 octahedra that share corners with three equivalent PNd3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PNd3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PNd3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.
DOI: 10.17188/1708300
title: Materials Data on NaLi2(RuO2)6 by Materials Project

description: NaLi2(RuO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.48 Å) and six longer (2.82 Å) Na–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with twelve RuO6 octahedra, edges with three equivalent RuO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–67°. All Li–O bond lengths are 2.17 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with twelve RuO6 octahedra, edges with three equivalent RuO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–67°. All Li–O bond lengths are 2.17 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with four LiO6 pentagonal pyramids, edges with four RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with four LiO6 pentagonal pyramids, edges with four RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with three equivalent ONaRu3 tetrahedra, corners with four equivalent OLi2Ru3 trigonal bipyramids, an edgeedge with one ONaRu3 tetrahedra, and edges with six OLi2Ru3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with four equivalent ONaRu3 tetrahedra, corners with four equivalent OLi2Ru3 trigonal bipyramids, and edges with six OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Na1+ and three Ru+3.50+ atoms to form distorted ONaRu3 tetrahedra that share corners with four equivalent ONaRu3 tetrahedra, corners with seven OLi2Ru3 trigonal bipyramids, and an edgeedge with one OLi2Ru3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three Ru+3.50+ atoms.
DOI: 10.17188/1708301
title: Materials Data on Zr(NF3)2 by Materials Project

description: ZrF4(NF)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of sixteen monofluoroamine molecules and four ZrF4 ribbons oriented in the (1, 0, 0) direction. In each ZrF4 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing ZrF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Zr–F bond distances ranging from 1.92–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing ZrF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Zr–F bond distances ranging from 1.92–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth F1- site, F1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1708304
title: Materials Data on Ba4Cu3SeO12 by Materials Project

description: Ba4Cu3SeO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent SeO6 octahedra, and faces with six equivalent CuO6 octahedra. All Ba–O bond lengths are 2.86 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SeO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.18 Å) Cu–O bond lengths. Se is bonded to six equivalent O atoms to form SeO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Se–O bond lengths are 1.86 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two equivalent Cu atoms to form distorted OBa4Cu2 octahedra that share corners with twenty-two OBa4Cu2 octahedra, edges with four equivalent OBa4CuSe octahedra, and faces with eight OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O site, O is bonded to four equivalent Ba, one Cu, and one Se atom to form a mixture of distorted corner, edge, and face-sharing OBa4CuSe octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1708305
title: Materials Data on CrH10SNO10 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: 10.17188/1708306
title: Materials Data on MgCr(Si2O5)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: 10.17188/1708307
title: Materials Data on Si3B 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: 10.17188/1708308
title: Materials Data on CoI7N6 by Materials Project

description: Co(IN1)2(IN2)2(I)3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two cobalt molecules; four jodamin molecules; four IN2 clusters; and two I ribbons oriented in the (0, 1, 0) direction. In each IN2 cluster, N+0.67+ is bonded in a distorted single-bond geometry to one I1- atom. The N–I bond length is 2.02 Å. I1- is bonded in a distorted L-shaped geometry to two equivalent N+0.67+ atoms. In each I ribbon, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to four equivalent I1- atoms. All I–I bond lengths are 3.25 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent I1- atoms.
DOI: 10.17188/1708309
title: Materials Data on Sn2(SO4)3 by Materials Project

description: Sn2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.28–2.51 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.19 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.44–1.61 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one S6+ atom.
DOI: 10.17188/1708310
title: Materials Data on CrO 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: 10.17188/1708311
title: Materials Data on CaGa2 by Materials Project

description: CaGa2 is Boron Nitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two calcium molecules and two digallane molecules.
DOI: 10.17188/1708312
title: Materials Data on TbDyHg2 by Materials Project

description: DyTbHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Dy–Hg bond lengths are 3.24 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tb–Hg bond lengths are 3.24 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Tb atoms.
DOI: 10.17188/1708313
title: Materials Data on LiMnP by Materials Project

description: LiMnP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent P3- atoms to form distorted LiP5 trigonal bipyramids that share corners with twelve equivalent MnP4 tetrahedra, corners with four equivalent LiP5 trigonal bipyramids, edges with four equivalent MnP4 tetrahedra, and edges with eight equivalent LiP5 trigonal bipyramids. There are one shorter (2.59 Å) and four longer (2.68 Å) Li–P bond lengths. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra, corners with twelve equivalent LiP5 trigonal bipyramids, edges with four equivalent MnP4 tetrahedra, and edges with four equivalent LiP5 trigonal bipyramids. All Mn–P bond lengths are 2.30 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1708314
title: Materials Data on Li5Mn2CoO8 by Materials Project

description: Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are three shorter (1.95 Å) and three longer (2.46 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (2.13 Å) and three longer (2.22 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Li–O bond lengths are 2.13 Å. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are three shorter (1.99 Å) and three longer (2.04 Å) Mn–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Co–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co2+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.
DOI: 10.17188/1708315
title: Materials Data on TmBi3 by Materials Project

description: TmBi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Bi atoms to form a mixture of corner and face-sharing TmBi12 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.55 Å) Tm–Bi bond lengths. Bi is bonded in a 4-coordinate geometry to four equivalent Tm atoms.
DOI: 10.17188/1708316
title: Materials Data on K6In3H12(N8O27)2 by Materials Project

description: K6In3H12(N8O27)2 crystallizes in the cubic I-43d space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.97–3.32 Å. In is bonded in an octahedral geometry to six O atoms. There are two shorter (2.14 Å) and four longer (2.22 Å) In–O bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three equivalent O atoms. All N–O bond lengths are 1.27 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one N atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one In, and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one In and two equivalent H atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one N atom.
DOI: 10.17188/1708317
title: Materials Data on Tb3Cu20Sb11 by Materials Project

description: Tb3Cu20Sb11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of Tb–Sb bond distances ranging from 3.18–3.38 Å. There are four inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. There are a spread of Cu–Sb bond distances ranging from 2.64–2.77 Å. In the second 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 2.46 Å. All Cu–Sb bond lengths are 2.66 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. There are a spread of Cu–Sb bond distances ranging from 2.68–2.78 Å. In the fourth Cu+1.20+ site, Cu+1.20+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. There are a spread of Cu–Sb bond distances ranging from 2.68–2.76 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a distorted q6 geometry to three equivalent Tb3+ 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 distorted q6 geometry to three equivalent Tb3+ 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 Tb3+ and seven Cu+1.20+ atoms.