cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282651
title: Materials Data on K2NbO6 by Materials Project

description: K2NbO6 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.96–3.14 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share faces with eight equivalent KO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 1.93–2.03 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent K and one Nb atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent K and one Nb atom. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent K and one Nb atom.
DOI: 10.17188/1282652
title: Materials Data on Ca2SiO4 by Materials Project

description: Ca2SiO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.34 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.
DOI: 10.17188/1282654
title: Materials Data on Ho2Zr2O7 by Materials Project

description: Ho2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.27 Å) and four longer (2.29 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.17–2.31 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form OHo2Zr2 tetrahedra that share corners with ten OHo2Zr2 tetrahedra and an edgeedge with one OZr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form OHo2Zr2 tetrahedra that share corners with ten OHo2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ho3+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OHoZr3 tetrahedra.
DOI: 10.17188/1282655
title: Materials Data on Na(NO)2 by Materials Project

description: Na2NO3N2NO crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one nitrogen molecule; one nitroxyl molecule; and one Na2NO3 sheet oriented in the (0, 0, 1) direction. In the Na2NO3 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NaO4 trigonal pyramids and edges with six equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent NaO6 octahedra and corners with six equivalent NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 74–84°. There are a spread of Na–O bond distances ranging from 2.40–2.95 Å. N+1.50+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one O2- atom. The O–O bond length is 1.35 Å. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the third O2- site, O2- is bonded to three equivalent Na1+ and one N+1.50+ atom to form distorted corner-sharing ONa3N trigonal pyramids.
DOI: 10.17188/1282658
title: Materials Data on Na3(VSe2)5 by Materials Project

description: Na3(VSe2)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na3(VSe2)5 cluster. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.31–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Se2- atoms. There are one shorter (2.23 Å) and one longer (2.41 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Se2- atoms. There are one shorter (2.45 Å) and one longer (2.54 Å) Na–Se bond lengths. There are five inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded in a distorted linear geometry to two Se2- atoms. There is one shorter (1.67 Å) and one longer (1.78 Å) V–Se bond length. In the second V+3.40+ site, V+3.40+ is bonded in a distorted linear geometry to two Se2- atoms. Both V–Se bond lengths are 1.78 Å. In the third V+3.40+ site, V+3.40+ is bonded in a distorted linear geometry to two Se2- atoms. There is one shorter (1.69 Å) and one longer (1.74 Å) V–Se bond length. In the fourth V+3.40+ site, V+3.40+ is bonded in a distorted linear geometry to two Se2- atoms. There is one shorter (1.62 Å) and one longer (1.71 Å) V–Se bond length. In the fifth V+3.40+ site, V+3.40+ is bonded in a distorted bent 150 degrees geometry to two Se2- atoms. There is one shorter (1.64 Å) and one longer (1.70 Å) V–Se bond length. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and one V+3.40+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Na1+ and one V+3.40+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one V+3.40+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one V+3.40+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and one V+3.40+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and one V+3.40+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and one V+3.40+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and one V+3.40+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and one V+3.40+ atom. In the tenth Se2- site, Se2- is bonded in a single-bond geometry to one V+3.40+ atom.
DOI: 10.17188/1282659
title: Materials Data on Ta2CuO6 by Materials Project

description: CuTa2O6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1282660
title: Materials Data on BaCO3 by Materials Project

description: BaCO3 is Calcite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ba–O bond distances ranging from 2.71–2.76 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ba–O bond distances ranging from 2.70–2.77 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom.
DOI: 10.17188/1282661
title: Materials Data on Al(Ag3S2)3 by Materials Project

description: Ag9AlS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.71 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.78 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.47–3.11 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.51 Å) and two longer (2.68 Å) Ag–S bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.92 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–3.25 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.95 Å. In the eighth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Ag–S bond lengths. In the ninth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.61 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.24–2.30 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Al3+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ag1+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Ag1+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.
DOI: 10.17188/1282662
title: Materials Data on Nb4IrSe10 by Materials Project

description: Nb4IrSe10 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb4IrSe10 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Nb+4.25+ sites. In the first Nb+4.25+ site, Nb+4.25+ is bonded to six Se2- atoms to form NbSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.55–2.75 Å. In the second Nb+4.25+ site, Nb+4.25+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.50–2.79 Å. Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Ir–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.25+ and one Ir3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.25+ and one Ir3+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.25+ and one Ir3+ atom.
DOI: 10.17188/1282664
title: Materials Data on Ce4GeS3 by Materials Project

description: Ce4GeS3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Ge and four S atoms to form a mixture of corner and edge-sharing CeGe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ge bond lengths are 2.89 Å. All Ce–S bond lengths are 2.89 Å. In the second Ce site, Ce is bonded to one Ge and five S atoms to form CeGeS5 octahedra that share corners with six equivalent CeGeS5 octahedra and edges with twelve CeGe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Ce–Ge bond length is 2.95 Å. There are one shorter (2.83 Å) and four longer (2.89 Å) Ce–S bond lengths. In the third Ce site, Ce is bonded to two equivalent Ge and four S atoms to form CeGe2S4 octahedra that share corners with six CeGe2S4 octahedra and edges with twelve CeGeS5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ge bond lengths are 2.89 Å. All Ce–S bond lengths are 2.89 Å. Ge is bonded to six Ce atoms to form GeCe6 octahedra that share corners with two equivalent SCe6 octahedra, corners with four equivalent GeCe6 octahedra, and edges with twelve SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent S sites. In the first S site, S is bonded to six Ce atoms to form SCe6 octahedra that share corners with two equivalent GeCe6 octahedra, corners with four equivalent SCe6 octahedra, edges with four equivalent GeCe6 octahedra, and edges with eight equivalent SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to six Ce atoms to form SCe6 octahedra that share corners with six equivalent SCe6 octahedra, edges with four equivalent GeCe6 octahedra, and edges with eight SCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1282666
title: Materials Data on InI4 by Materials Project

description: InI4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Fm-3c space group. The structure is zero-dimensional and consists of twenty-four InI4 clusters. In is bonded in a tetrahedral geometry to four equivalent I atoms. All In–I bond lengths are 2.76 Å. I is bonded in a single-bond geometry to one In atom.
DOI: 10.17188/1282667
title: Materials Data on LiTi2O4 by Materials Project

description: LiTi2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.87 Å) and four longer (2.10 Å) Li–O bond length. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (1.99 Å) and two longer (2.06 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.03 Å) and two longer (2.04 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms.
DOI: 10.17188/1282669
title: Materials Data on NdPb4F11 by Materials Project

description: NdPb4F11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd3+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Nd–F bond distances ranging from 2.40–2.82 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.62 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–2.62 Å. In the third Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.68 Å. In the fourth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.70 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing FNdPb3 tetrahedra. In the seventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Nd3+ atoms. In the eleventh F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing FNdPb3 tetrahedra.
DOI: 10.17188/1282671
title: Materials Data on DyCuSe2 by Materials Project

description: DyCuSe2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent DySe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.81 Å) and three longer (2.95 Å) Dy–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent DySe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are three shorter (2.46 Å) and one longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SeDy3Cu3 octahedra. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cu1+ atom.