cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653097
title: Materials Data on NaGdTl2 by Materials Project

description: NaGdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.34 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Gd–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Gd atoms.
DOI: 10.17188/1653098
title: Materials Data on BaSn(HO)6 by Materials Project

description: BaSn(OH)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. There are six 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Sn4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sn4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sn4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Sn4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sn4+, and one H1+ atom.
DOI: 10.17188/1653099
title: Materials Data on CaPH5(WO2)2 by Materials Project

description: CaPH5(WO2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Ca–H bond length is 2.41 Å. There are a spread of Ca–O bond distances ranging from 2.27–2.86 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to four H1+ and one O2- atom to form WH4O trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with three equivalent WH4 tetrahedra, and corners with two equivalent WH4O trigonal bipyramids. There are a spread of W–H bond distances ranging from 1.81–2.03 Å. The W–O bond length is 2.20 Å. In the second W2+ site, W2+ is bonded to four H1+ atoms to form distorted WH4 tetrahedra that share corners with two equivalent WH4 tetrahedra and corners with three equivalent WH4O trigonal bipyramids. There are a spread of W–H bond distances ranging from 1.88–2.20 Å. P3- is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WH4O trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are five 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 distorted trigonal planar geometry to three W2+ atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to one Ca2+ and one W2+ atom. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two equivalent W2+ atoms. In the fifth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two W2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one P3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one W2+, and one P3- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P3- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one P3-, and one H1+ atom.
DOI: 10.17188/1653100
title: Materials Data on YbBi2C by Materials Project

description: YbCBiBi crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of eight bismuth molecules and one YbCBi framework. In the YbCBi framework, Yb2+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both Yb–C bond lengths are 2.80 Å. C4- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four equivalent Bi1+ atoms. There are a spread of C–Bi bond distances ranging from 2.42–2.86 Å. Bi1+ is bonded in a 4-coordinate geometry to four equivalent C4- atoms.
DOI: 10.17188/1653101
title: Materials Data on SrIrN2 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: 10.17188/1653103
title: Materials Data on CsHS2O7 by Materials Project

description: CsHS2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.72 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.
DOI: 10.17188/1653104
title: Materials Data on K2CuTeO7 by Materials Project

description: K2CuTeO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.17 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one K, one Cu, and one Te atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cu, and one Te atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Te atom. In the fourth O site, O is bonded in a 4-coordinate geometry to four equivalent K atoms.
DOI: 10.17188/1653105
title: Materials Data on Nd2CdGe2 by Materials Project

description: Nd2CdGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to four equivalent Cd and six equivalent Ge atoms. All Nd–Cd bond lengths are 3.52 Å. There are two shorter (3.05 Å) and four longer (3.16 Å) Nd–Ge bond lengths. Cd is bonded to eight equivalent Nd and four equivalent Ge atoms to form a mixture of face and corner-sharing CdNd8Ge4 cuboctahedra. All Cd–Ge bond lengths are 2.99 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Nd, two equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1653106
title: Materials Data on Nd(SiIr)2 by Materials Project

description: NdIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.27 Å. Ir3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ir–Si bond lengths are 2.42 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Nd2+ and four equivalent Ir3+ atoms.
DOI: 10.17188/1653107
title: Materials Data on ScAlCo by Materials Project

description: ScCoAl 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 12-coordinate geometry to three equivalent Sc, five Co, and seven Al atoms. There are two shorter (3.13 Å) and one longer (3.14 Å) Sc–Sc bond lengths. There are a spread of Sc–Co bond distances ranging from 2.77–3.09 Å. There are a spread of Sc–Al bond distances ranging from 3.00–3.08 Å. In the second Sc site, Sc is bonded in a 8-coordinate geometry to four Sc, seven Co, and five Al atoms. The Sc–Sc bond length is 2.82 Å. There are a spread of Sc–Co bond distances ranging from 2.89–3.03 Å. There are a spread of Sc–Al bond distances ranging from 2.89–3.07 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Sc and six Al atoms to form distorted CoSc6Al6 cuboctahedra that share corners with four equivalent CoSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al2Co4 cuboctahedra, edges with two equivalent CoSc6Al6 cuboctahedra, and faces with fourteen AlSc6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.51–2.61 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Sc, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.78 Å. Both Co–Al bond lengths are 2.45 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Sc, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Co, and two equivalent Al atoms to form distorted AlSc6Al2Co4 cuboctahedra that share corners with two equivalent CoSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al4Co2 cuboctahedra, edges with six equivalent AlSc6Al2Co4 cuboctahedra, faces with three equivalent CoSc6Al6 cuboctahedra, and faces with eight AlSc6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six Sc, two equivalent Co, and four Al atoms to form distorted AlSc6Al4Co2 cuboctahedra that share corners with eight AlSc6Al2Co4 cuboctahedra, edges with two equivalent AlSc6Al4Co2 cuboctahedra, faces with four equivalent CoSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Co4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.65 Å) Al–Al bond lengths.
DOI: 10.17188/1653108
title: Materials Data on MgVCr2Fe3(PO4)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: 10.17188/1653109
title: Materials Data on NdCu4Ag by Materials Project

description: NdAgCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Ag and twelve equivalent Cu atoms. All Nd–Ag bond lengths are 3.14 Å. All Nd–Cu bond lengths are 3.01 Å. Ag is bonded in a 4-coordinate geometry to four equivalent Nd and twelve equivalent Cu atoms. All Ag–Cu bond lengths are 3.00 Å. Cu is bonded to three equivalent Nd, three equivalent Ag, and six equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuNd3Cu6Ag3 cuboctahedra. There are three shorter (2.52 Å) and three longer (2.61 Å) Cu–Cu bond lengths.
DOI: 10.17188/1653110
title: Materials Data on KCrN 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: 10.17188/1653111
title: Materials Data on BaLa2(CoO3)3 by Materials Project

description: BaLa2(CoO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are six shorter (2.76 Å) and six longer (2.84 Å) Ba–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.76 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Co–O bond lengths are 1.94 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is three shorter (1.94 Å) and three longer (1.96 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three equivalent La3+, and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+3.33+ atoms.
DOI: 10.17188/1653112
title: Materials Data on TiSiOs by Materials Project

description: TiOsSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.62–2.93 Å. In the second Ti3+ site, Ti3+ is bonded to five Si4- atoms to form distorted TiSi5 square pyramids that share corners with six OsSi4 tetrahedra, corners with five equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with six OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are three shorter (2.63 Å) and two longer (2.64 Å) Ti–Si bond lengths. In the third Ti3+ site, Ti3+ is bonded to five Si4- atoms to form TiSi5 trigonal bipyramids that share corners with five equivalent TiSi5 square pyramids, corners with six OsSi4 tetrahedra, edges with two equivalent TiSi5 square pyramids, edges with six OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are four shorter (2.64 Å) and one longer (2.68 Å) Ti–Si bond lengths. There are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded to four Si4- atoms to form OsSi4 tetrahedra that share corners with two equivalent TiSi5 square pyramids, corners with ten OsSi4 tetrahedra, corners with two equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with two equivalent OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are two shorter (2.48 Å) and two longer (2.49 Å) Os–Si bond lengths. In the second Os1+ site, Os1+ is bonded to four Si4- atoms to form OsSi4 tetrahedra that share corners with two equivalent TiSi5 square pyramids, corners with ten OsSi4 tetrahedra, corners with two equivalent TiSi5 trigonal bipyramids, edges with two equivalent TiSi5 square pyramids, edges with two OsSi4 tetrahedra, and edges with two equivalent TiSi5 trigonal bipyramids. There are one shorter (2.41 Å) and three longer (2.47 Å) Os–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to three Ti3+ and six Os1+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ti3+ and three Os1+ atoms.
DOI: 10.17188/1653114
title: Materials Data on GdEr4Al15 by Materials Project

description: Er4GdAl15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent AlGd2Er2Al8 cuboctahedra, corners with nine ErAl12 cuboctahedra, a faceface with one GdAl12 cuboctahedra, and faces with six ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.99–3.05 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve ErAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with three equivalent AlGd2Er2Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.97–3.06 Å. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with six equivalent AlGd2Er2Al8 cuboctahedra, and faces with eight ErAl12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Gd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Er, two equivalent Gd, and eight Al atoms to form distorted AlGd2Er2Al8 cuboctahedra that share corners with four equivalent ErAl12 cuboctahedra, corners with six equivalent AlGd2Er2Al8 cuboctahedra, edges with two equivalent GdAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with four equivalent AlGd2Er2Al8 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.05 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.93–3.10 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. Both Al–Al bond lengths are 2.77 Å.
DOI: 10.17188/1653117
title: Materials Data on CaYZn2 by Materials Project

description: CaYZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ca–Zn bond lengths are 3.14 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Y–Zn bond lengths are 3.14 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Y atoms.
DOI: 10.17188/1653118
title: Materials Data on ZnS2 by Materials Project

description: ZnS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent S1- atoms to form ZnS6 octahedra that share corners with twelve equivalent ZnS6 octahedra and corners with six equivalent SZn3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Zn–S bond lengths are 2.55 Å. S1- is bonded to three equivalent Zn2+ and one S1- atom to form distorted SZn3S tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with fifteen equivalent SZn3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.08 Å.
DOI: 10.17188/1653119
title: Materials Data on Tb5P12Ru19 by Materials Project

description: Tb5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Tb–Ru bond distances ranging from 3.06–3.35 Å. There are four shorter (3.05 Å) and two longer (3.09 Å) Tb–P bond lengths. In the second Tb site, Tb is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.15 Å) Tb–Ru bond lengths. All Tb–P bond lengths are 2.99 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent P atoms. All Ru–P bond lengths are 2.32 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.80 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.83 Å. There are two shorter (2.31 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Tb, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.81 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.41 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Tb, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.30–2.51 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Tb and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ru atoms.