cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729481
title: Materials Data on Pr4ZrCo25 by Materials Project

description: Pr4ZrCo25 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.91–3.26 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.87–3.20 Å. Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.74–3.18 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, one Zr, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.87 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Co atoms. There are four shorter (2.44 Å) and two longer (2.48 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 12-coordinate geometry to one Pr, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.62 Å. In the sixth Co site, Co is bonded to four equivalent Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with sixteen CoPr4Co8 cuboctahedra, edges with ten CoPr2Zr2Co8 cuboctahedra, and faces with ten CoPr4Co8 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to four equivalent Zr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoZr4Co8 cuboctahedra. All Co–Co bond lengths are 2.40 Å. In the ninth Co site, Co is bonded to two equivalent Pr, two equivalent Zr, and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr2Zr2Co8 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.60 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to four Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. In the eleventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.49 Å.
DOI: 10.17188/1729484
title: Materials Data on BaSrSi by Materials Project

description: (BaSr)Si is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to four equivalent Sr2+ and six equivalent Si4- atoms. All Ba–Sr bond lengths are 3.28 Å. All Ba–Si bond lengths are 3.78 Å. Sr2+ is bonded in a body-centered cubic geometry to four equivalent Ba2+ and four equivalent Si4- atoms. All Sr–Si bond lengths are 3.28 Å. Si4- is bonded in a 4-coordinate geometry to six equivalent Ba2+ and four equivalent Sr2+ atoms.
DOI: 10.17188/1729485
title: Materials Data on CoAgO2 by Materials Project

description: AgCoO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.75 Å. Ag1+ is bonded to six equivalent O2- atoms to form edge-sharing AgO6 octahedra. All Ag–O bond lengths are 2.28 Å. O2- is bonded to one Co3+ and three equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing OCoAg3 tetrahedra.
DOI: 10.17188/1729487
title: Materials Data on Ti3Fe3(SbO8)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: 10.17188/1729488
title: Materials Data on Rb2TmAuCl6 by Materials Project

description: Rb2TmAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent TmCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Rb–Cl bond lengths are 3.79 Å. Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.60 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.76 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Tm3+, and one Au1+ atom.
DOI: 10.17188/1729489
title: Materials Data on SrGaH5 by Materials Project

description: SrGaH5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sr–H bond distances ranging from 2.39–2.74 Å. Ga3+ is bonded in a tetrahedral geometry to four H1- atoms. There is two shorter (1.59 Å) and two longer (1.60 Å) Ga–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Ga3+ atom. In the third H1- site, H1- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Ga3+ atom.
DOI: 10.17188/1729490
title: Materials Data on Mn(PbO2)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: 10.17188/1729491
title: Materials Data on Li2Cr3O6 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: 10.17188/1729492
title: Materials Data on Ba2HgGe by Materials Project

description: Ba2HgGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2HgGe ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Hg and one Ge atom. The Ba–Hg bond length is 3.61 Å. The Ba–Ge bond length is 2.85 Å. Hg is bonded in a linear geometry to two equivalent Ba atoms. Ge is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1729493
title: Materials Data on K2Hg6S7 by Materials Project

description: K2Hg6S7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.38–3.72 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.38–3.72 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.38–3.72 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.39–3.47 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.52–2.79 Å. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.52–2.79 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Hg2+ atoms. There are one shorter (3.38 Å) and one longer (3.43 Å) S–K bond lengths. The S–Hg bond length is 3.47 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Hg2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Hg2+ atoms. The S–Hg bond length is 2.52 Å. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Hg2+ atoms. There are a spread of S–Hg bond distances ranging from 2.52–3.47 Å. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Hg2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four equivalent Hg2+ atoms. There are two shorter (2.40 Å) and two longer (3.41 Å) S–Hg bond lengths. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Hg2+ atoms.
DOI: 10.17188/1729494
title: Materials Data on K5Ag(S2O3)3 by Materials Project

description: K5(SO3)3AgS(S)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen sulfide molecules, four silver bisulfide molecules, and one K5(SO3)3 framework. In the K5(SO3)3 framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.13 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.42 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.32 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom.
DOI: 10.17188/1729496
title: Materials Data on Eu3V by Materials Project

description: Eu3V is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to eight Eu and four equivalent V atoms to form distorted EuEu8V4 cuboctahedra that share corners with twelve equivalent EuEu8V4 cuboctahedra, edges with eight equivalent VEu12 cuboctahedra, edges with sixteen EuEu8V4 cuboctahedra, faces with four equivalent VEu12 cuboctahedra, and faces with fourteen EuEu8V4 cuboctahedra. There are four shorter (3.57 Å) and four longer (3.71 Å) Eu–Eu bond lengths. All Eu–V bond lengths are 3.57 Å. In the second Eu site, Eu is bonded to eight equivalent Eu and four equivalent V atoms to form EuEu8V4 cuboctahedra that share corners with four equivalent EuEu8V4 cuboctahedra, corners with eight equivalent VEu12 cuboctahedra, edges with twenty-four EuEu8V4 cuboctahedra, faces with six equivalent VEu12 cuboctahedra, and faces with twelve EuEu8V4 cuboctahedra. All Eu–V bond lengths are 3.71 Å. V is bonded to twelve Eu atoms to form VEu12 cuboctahedra that share corners with four equivalent VEu12 cuboctahedra, corners with eight equivalent EuEu8V4 cuboctahedra, edges with eight equivalent VEu12 cuboctahedra, edges with sixteen equivalent EuEu8V4 cuboctahedra, faces with four equivalent VEu12 cuboctahedra, and faces with fourteen EuEu8V4 cuboctahedra.
DOI: 10.17188/1729498
title: Materials Data on Mg14CoSn by Materials Project

description: Mg14CoSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent SnMg12 cuboctahedra, corners with six equivalent MgMg10Co2 cuboctahedra, edges with two equivalent CoMg12 cuboctahedra, edges with sixteen MgMg10Co2 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with sixteen MgMg10Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.14 Å. Both Mg–Co bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Sn atoms. There are two shorter (3.13 Å) and four longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to ten Mg, one Co, and one Sn atom to form distorted MgMg10CoSn cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CoMg12 cuboctahedra, edges with two equivalent SnMg12 cuboctahedra, edges with ten MgMg10Co2 cuboctahedra, a faceface with one CoMg12 cuboctahedra, a faceface with one SnMg12 cuboctahedra, and faces with thirteen MgMg10Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.20 Å. The Mg–Co bond length is 2.99 Å. The Mg–Sn bond length is 3.20 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg10Co2 cuboctahedra, faces with three equivalent CoMg12 cuboctahedra, faces with three equivalent SnMg12 cuboctahedra, and faces with eleven MgMg10Co2 cuboctahedra. Co is bonded to twelve Mg atoms to form CoMg12 cuboctahedra that share corners with six equivalent CoMg12 cuboctahedra, edges with eighteen MgMg10Co2 cuboctahedra, faces with two equivalent SnMg12 cuboctahedra, and faces with eighteen MgMg10Co2 cuboctahedra. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with six equivalent SnMg12 cuboctahedra, corners with twelve equivalent MgMg10Co2 cuboctahedra, edges with twelve equivalent MgMg10CoSn cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.
DOI: 10.17188/1729499
title: Materials Data on Cs4(BS)9 by Materials Project

description: Cs4(BS)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.96 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.95 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Cs–S bond distances ranging from 3.76–4.21 Å. There are nine inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the third B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the fourth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the fifth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the sixth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the seventh B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.78–1.86 Å. In the eighth B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.78–1.86 Å. In the ninth B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.78–1.86 Å. There are nine inequivalent S+1.44- sites. In the first S+1.44- site, S+1.44- is bonded in a water-like geometry to three Cs1+ and two B1+ atoms. In the second S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Cs1+ and two B1+ atoms. In the third S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to two Cs1+ and two B1+ atoms. In the fourth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Cs1+ and two B1+ atoms. In the fifth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Cs1+ and two B1+ atoms. In the sixth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to two Cs1+ and two B1+ atoms. In the seventh S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to six Cs1+ and one B1+ atom. In the eighth S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Cs1+ and one B1+ atom. In the ninth S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Cs1+ and one B1+ atom.
DOI: 10.17188/1729500
title: Materials Data on Nd10Se14O by Materials Project

description: Nd10Se14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.57 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.18 Å. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Nd–Se bond distances ranging from 2.91–3.24 Å. The Nd–O bond length is 2.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to six Nd3+ atoms. In the second Se2- site, Se2- is bonded to six Nd3+ atoms to form SeNd6 octahedra that share corners with two equivalent SeNd6 octahedra, corners with two equivalent ONd4 tetrahedra, corners with six equivalent SeNd5 trigonal bipyramids, and faces with two equivalent SeNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourth Se2- site, Se2- is bonded to five Nd3+ atoms to form distorted SeNd5 trigonal bipyramids that share corners with three equivalent SeNd6 octahedra, corners with two equivalent ONd4 tetrahedra, a cornercorner with one SeNd5 trigonal bipyramid, edges with two equivalent SeNd5 trigonal bipyramids, and a faceface with one SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with four equivalent SeNd6 octahedra and corners with eight equivalent SeNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1729501
title: Materials Data on Na4MnO4 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: 10.17188/1729502
title: Materials Data on Li(NiO2)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: 10.17188/1729503
title: Materials Data on SmZnCuP2 by Materials Project

description: CuZnSmP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sm3+ is bonded to six P3- atoms to form SmP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent SmP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.84 Å) and three longer (2.96 Å) Sm–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent SmP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent SmP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are three shorter (2.43 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent SmP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent SmP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are one shorter (2.43 Å) and three longer (2.45 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Sm3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PSm3Zn3Cu pentagonal bipyramids that share corners with three equivalent PSm3ZnCu3 pentagonal bipyramids and edges with twelve PSm3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Sm3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PSm3ZnCu3 pentagonal bipyramids.