cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698796
title: Materials Data on Ce3Cu by Materials Project

description: Ce3Cu is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Ce and four equivalent Cu atoms to form distorted CeCe8Cu4 cuboctahedra that share corners with twelve equivalent CeCe8Cu4 cuboctahedra, edges with eight equivalent CeCe8Cu4 cuboctahedra, edges with eight equivalent CuCe12 cuboctahedra, faces with four equivalent CuCe12 cuboctahedra, and faces with ten equivalent CeCe8Cu4 cuboctahedra. There are four shorter (3.15 Å) and four longer (3.24 Å) Ce–Ce bond lengths. All Ce–Cu bond lengths are 3.24 Å. In the second Ce site, Ce is bonded in a distorted square co-planar geometry to eight equivalent Ce and four equivalent Cu atoms. All Ce–Cu bond lengths are 3.15 Å. Cu is bonded to twelve Ce atoms to form CuCe12 cuboctahedra that share corners with four equivalent CuCe12 cuboctahedra, edges with eight equivalent CuCe12 cuboctahedra, edges with sixteen equivalent CeCe8Cu4 cuboctahedra, faces with four equivalent CuCe12 cuboctahedra, and faces with eight equivalent CeCe8Cu4 cuboctahedra.
DOI: 10.17188/1698797
title: Materials Data on Ce5GeSb2 by Materials Project

description: Ce5GeSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Ge and four equivalent Sb atoms. There are one shorter (3.05 Å) and one longer (3.62 Å) Ce–Ge bond lengths. There are two shorter (3.22 Å) and two longer (3.24 Å) Ce–Sb bond lengths. In the second Ce site, Ce is bonded to one Ge and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing CeGeSb4 square pyramids. The Ce–Ge bond length is 3.16 Å. There are two shorter (3.25 Å) and two longer (3.26 Å) Ce–Sb bond lengths. In the third Ce site, Ce is bonded to one Ge and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing CeGeSb4 trigonal bipyramids. The Ce–Ge bond length is 2.98 Å. There are two shorter (3.23 Å) and two longer (3.27 Å) Ce–Sb bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Ge and three equivalent Sb atoms. There are one shorter (2.99 Å) and one longer (3.18 Å) Ce–Ge bond lengths. There are a spread of Ce–Sb bond distances ranging from 3.37–3.41 Å. Ge is bonded in a 7-coordinate geometry to eight Ce atoms. Sb is bonded in a 9-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1698798
title: Materials Data on Li13Mn8O24 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: 10.17188/1698799
title: Materials Data on Li2FeBO4 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: 10.17188/1698800
title: Materials Data on SmCu2 by Materials Project

description: SmCu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. There are a spread of Sm–Cu bond distances ranging from 3.00–3.18 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.82 Å.
DOI: 10.17188/1698801
title: Materials Data on La2AgBi3 by Materials Project

description: (LaBi)2AgBi crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one bismuth molecule, one silver molecule, and two LaBi clusters. In each LaBi cluster, La is bonded in a single-bond geometry to one Bi atom. The La–Bi bond length is 2.81 Å. Bi is bonded in a single-bond geometry to one La atom.
DOI: 10.17188/1698802
title: Materials Data on Na2AgAuF6 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: 10.17188/1698803
title: Materials Data on YO2 by Materials Project

description: YO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y is bonded to six O atoms to form a mixture of distorted edge and corner-sharing YO6 pentagonal pyramids. There are a spread of Y–O bond distances ranging from 2.24–2.34 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Y atoms.
DOI: 10.17188/1698804
title: Materials Data on K(IO3)3 by Materials Project

description: K(O3I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.25 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one K and two I atoms. There are one shorter (1.85 Å) and one longer (2.41 Å) O–I bond lengths. In the sixth O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.87 Å) and one longer (2.61 Å) O–I bond lengths. In the seventh O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.84 Å) and one longer (2.60 Å) O–I bond lengths. In the ninth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.64 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a distorted octahedral geometry to six O atoms. In the second I site, I is bonded in a 5-coordinate geometry to three O atoms. In the third I site, I is bonded in a 6-coordinate geometry to four O atoms.
DOI: 10.17188/1698805
title: Materials Data on Hf5Sc5Ge6 by Materials Project

description: Sc5Hf5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.72–3.06 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are three shorter (2.83 Å) and three longer (2.84 Å) Sc–Ge bond lengths. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Hf atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sc and three Hf atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Hf atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Hf atoms.
DOI: 10.17188/1698806
title: Materials Data on K23(Sn3Au4)3 by Materials Project

description: K23(Au4Sn3)3 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to four Au and two Sn atoms. There are a spread of K–Au bond distances ranging from 3.17–3.72 Å. There are one shorter (3.74 Å) and one longer (3.85 Å) K–Sn bond lengths. In the second K site, K is bonded in a 3-coordinate geometry to two equivalent Au and three Sn atoms. There are one shorter (3.38 Å) and one longer (3.45 Å) K–Au bond lengths. There are a spread of K–Sn bond distances ranging from 3.56–4.09 Å. In the third K site, K is bonded in a 4-coordinate geometry to four equivalent Au atoms. All K–Au bond lengths are 3.42 Å. In the fourth K site, K is bonded in a 3-coordinate geometry to two equivalent Au and two equivalent Sn atoms. Both K–Au bond lengths are 3.48 Å. There are one shorter (3.44 Å) and one longer (4.06 Å) K–Sn bond lengths. In the fifth K site, K is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All K–Sn bond lengths are 3.95 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to five K and two Sn atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 7-coordinate geometry to five K and two Sn atoms. There are one shorter (2.75 Å) and one longer (2.81 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted tetrahedral geometry to four equivalent Au atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six K and three Au atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to eight K and two equivalent Au atoms.
DOI: 10.17188/1698807
title: Materials Data on CoH15N6(ClO)2 by Materials Project

description: CoH15(N3O)2Cl2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four CoH15(N3O)2 clusters. In each CoH15(N3O)2 cluster, Co3+ is bonded in an octahedral geometry to six N2- atoms. There are a spread of Co–N bond distances ranging from 1.96–2.11 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a trigonal planar geometry to one Co3+ and two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. O2- is bonded in a single-bond geometry to one N2- atom.
DOI: 10.17188/1698808
title: Materials Data on Ba2Eu(CuO2)4 by Materials Project

description: Ba2Eu(CuO2)4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Eu–O bond lengths are 2.47 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.31 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.25+ atoms.
DOI: 10.17188/1698809
title: Materials Data on YFe11Re by Materials Project

description: YReFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to one Re and nineteen Fe atoms. The Y–Re bond length is 3.14 Å. There are a spread of Y–Fe bond distances ranging from 3.02–3.26 Å. Re is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Re–Fe bond distances ranging from 2.37–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eighteen FeY2Fe8Re2 cuboctahedra, edges with seven FeY2Fe10 cuboctahedra, and faces with fifteen FeY2Fe8Re2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.74 Å. In the second Fe site, Fe is bonded to two equivalent Y, two equivalent Re, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Fe8Re2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the third Fe site, Fe is bonded to two equivalent Y, one Re, and nine Fe atoms to form distorted FeY2Fe9Re cuboctahedra that share corners with eighteen FeY2Fe10 cuboctahedra, edges with seven FeY2Fe9Re cuboctahedra, and faces with fifteen FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one Re, and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeY2Fe9Re cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.62 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Y, one Re, and twelve Fe atoms. All Fe–Fe bond lengths are 2.88 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Re, and eleven Fe atoms. The Fe–Fe bond length is 2.38 Å.
DOI: 10.17188/1698810
title: Materials Data on Zr4Fe by Materials Project

description: Zr4Fe is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Zr4Fe clusters. Zr is bonded in a single-bond geometry to one Fe atom. The Zr–Fe bond length is 2.34 Å. Fe is bonded in a tetrahedral geometry to four equivalent Zr atoms.
DOI: 10.17188/1698811
title: Materials Data on ZrAlPt by Materials Project

description: ZrPtAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Pt and six equivalent Al atoms. There are four shorter (2.85 Å) and one longer (2.87 Å) Zr–Pt bond lengths. There are two shorter (3.06 Å) and four longer (3.12 Å) Zr–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Al atoms. All Pt–Al bond lengths are 2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Al atoms. All Pt–Al bond lengths are 2.70 Å. Al is bonded in a 4-coordinate geometry to six equivalent Zr and four Pt atoms.
DOI: 10.17188/1698813
title: Materials Data on Dy5Sb3 by Materials Project

description: Dy5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Dy–Sb bond lengths are 3.20 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Dy–Sb bond distances ranging from 3.07–3.38 Å. Sb is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1698814
title: Materials Data on Ce3Cl by Materials Project

description: Ce3Cl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a square co-planar geometry to four equivalent Cl atoms. All Ce–Cl bond lengths are 3.17 Å. Cl is bonded to twelve equivalent Ce atoms to form a mixture of corner and face-sharing ClCe12 cuboctahedra.
DOI: 10.17188/1698815
title: Materials Data on SmCoSi4 by Materials Project

description: SmCoSi4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Co and twelve equivalent Si atoms. Both Sm–Co bond lengths are 3.18 Å. All Sm–Si bond lengths are 3.15 Å. Co is bonded in a 2-coordinate geometry to two equivalent Sm and twelve equivalent Si atoms. All Co–Si bond lengths are 2.72 Å. Si is bonded in a 10-coordinate geometry to three equivalent Sm, three equivalent Co, and four equivalent Si atoms. There are one shorter (2.39 Å) and three longer (2.44 Å) Si–Si bond lengths.
DOI: 10.17188/1698816
title: Materials Data on NaCdN 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: 10.17188/1698818
title: Materials Data on NaMnO2 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: 10.17188/1698819
title: Materials Data on Th2NiC2 by Materials Project

description: Th2NiC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to five equivalent C atoms to form a mixture of corner and edge-sharing ThC5 square pyramids. There are one shorter (2.43 Å) and four longer (2.67 Å) Th–C bond lengths. Ni is bonded in a linear geometry to two equivalent C atoms. Both Ni–C bond lengths are 1.92 Å. C is bonded to five equivalent Th and one Ni atom to form a mixture of corner and edge-sharing CTh5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1698820
title: Materials Data on CaB3(CO)6 by Materials Project

description: CaB(CO)2BBC2(CO2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one boron molecule; two carbon dioxide molecules; one dimethylborane molecule; and one CaB(CO)2 ribbon oriented in the (-1, 1, 0) direction. In the CaB(CO)2 ribbon, Ca2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.23 Å. B3+ is bonded in a distorted linear geometry to two equivalent C+0.17+ atoms. Both B–C bond lengths are 1.49 Å. C+0.17+ is bonded in a single-bond geometry to one B3+ and one O2- atom. The C–O bond length is 1.30 Å. O2- is bonded in an L-shaped geometry to one Ca2+ and one C+0.17+ atom.
DOI: 10.17188/1698821
title: Materials Data on Li2V3SnO8 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: 10.17188/1698822
title: Materials Data on Tb10YbSe16 by Materials Project

description: YbTb10Se16 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Yb2+ is bonded to eight Se2- atoms to form distorted YbSe8 hexagonal bipyramids that share corners with four equivalent TbSe8 hexagonal bipyramids and faces with four equivalent TbSe8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.15 Å) Yb–Se bond lengths. There are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to eight Se2- atoms to form distorted TbSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with two equivalent TbSe8 hexagonal bipyramids, edges with two equivalent TbSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with two equivalent TbSe8 hexagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.88–3.18 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.16 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.23 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 square pyramids. In the second Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeTb5 square pyramids. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to one Yb2+ and five Tb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Yb2+ and five Tb3+ atoms.