cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681728
title: Materials Data on LaY(MnSi)4 by Materials Project

description: LaY(MnSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.12 Å. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.06 Å. Mn+2.50+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.38 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.75 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.50 Å.
DOI: 10.17188/1681729
title: Materials Data on CoN5Cl3 by Materials Project

description: CoN5Cl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Cl3 clusters. Co2+ is bonded in a distorted bent 120 degrees geometry to five N+0.20+ atoms. There are a spread of Co–N bond distances ranging from 1.58–1.95 Å. There are four inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.42 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. In the third N+0.20+ site, N+0.20+ is bonded in a water-like geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fourth N+0.20+ site, N+0.20+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.67 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two N+0.20+ atoms.
DOI: 10.17188/1681730
title: Materials Data on RbHoS2O9 by Materials Project

description: RbHoS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.28 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.44 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one Ho, and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ho, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Ho atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one Rb and one S atom.
DOI: 10.17188/1681731
title: Materials Data on Cr2CuS4 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: 10.17188/1681732
title: Materials Data on CsPr3CI6 by Materials Project

description: CsPr3CI6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.00–4.51 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two equivalent C4- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, corners with two equivalent PrC2I5 pentagonal bipyramids, edges with two equivalent PrCI5 octahedra, edges with two equivalent PrC2I5 pentagonal bipyramids, and faces with two equivalent PrC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 11°. Both Pr–C bond lengths are 2.65 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.52 Å. In the second Pr3+ site, Pr3+ is bonded to one C4- and five I1- atoms to form distorted PrCI5 octahedra that share a cornercorner with one PrC2I5 pentagonal bipyramid, an edgeedge with one PrCI5 octahedra, and edges with four PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.35 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.47 Å. In the third Pr3+ site, Pr3+ is bonded to two equivalent C4- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share corners with two equivalent PrC2I5 pentagonal bipyramids, edges with two equivalent PrCI5 octahedra, edges with two equivalent PrC2I5 pentagonal bipyramids, and faces with two equivalent PrC2I5 pentagonal bipyramids. Both Pr–C bond lengths are 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.47 Å. C4- is bonded in a 6-coordinate geometry to five Pr3+ and one C4- atom. The C–C bond length is 1.41 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Pr3+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Pr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pr3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pr3+ atoms.
DOI: 10.17188/1681733
title: Materials Data on Li4Mn(TeO4)3 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: 10.17188/1681734
title: Materials Data on Al(PS3)2 by Materials Project

description: Al(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Al(PS3)2 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Al–S bond distances ranging from 2.44–2.48 Å. P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.03 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Al3+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Al3+ and one P+4.50+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Al3+ and one P+4.50+ atom.
DOI: 10.17188/1681735
title: Materials Data on Ca8TiMn7O21 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: 10.17188/1681736
title: Materials Data on Mn8Cl3O10 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: 10.17188/1681737
title: Materials Data on U(Fe5Si)2 by Materials Project

description: UFe10Si2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of U–Fe bond distances ranging from 2.92–3.14 Å. All U–Si bond lengths are 3.14 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one U, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.93 Å. Both Fe–Si bond lengths are 2.51 Å. In the second Fe site, Fe is bonded to two equivalent U and ten Fe atoms to form FeU2Fe10 cuboctahedra that share corners with four equivalent SiU2Fe8Si2 cuboctahedra, corners with six equivalent FeU2Fe10 cuboctahedra, edges with four equivalent SiU2Fe8Si2 cuboctahedra, faces with two equivalent FeU2Fe10 cuboctahedra, and faces with four equivalent SiU2Fe8Si2 cuboctahedra. There are two shorter (2.38 Å) and four longer (2.41 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, eight Fe, and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.58 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.37 Å. Si is bonded to two equivalent U, eight Fe, and two equivalent Si atoms to form distorted SiU2Fe8Si2 cuboctahedra that share corners with four equivalent FeU2Fe10 cuboctahedra, corners with six equivalent SiU2Fe8Si2 cuboctahedra, edges with four equivalent FeU2Fe10 cuboctahedra, faces with two equivalent SiU2Fe8Si2 cuboctahedra, and faces with four equivalent FeU2Fe10 cuboctahedra. Both Si–Si bond lengths are 2.38 Å.
DOI: 10.17188/1681738
title: Materials Data on PmZnAg2 by Materials Project

description: PmAg2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Pm–Ag bond lengths are 3.02 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Zn atoms. All Ag–Zn bond lengths are 3.02 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1681740
title: Materials Data on Ca3TbMn4O12 by Materials Project

description: Ca3TbMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms.
DOI: 10.17188/1681742
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to three equivalent Mg and eleven Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.28 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.55 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five equivalent Mg and four Si atoms. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1681743
title: Materials Data on La6ZnCu by Materials Project

description: La6CuZn is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to eight equivalent La and four equivalent Cu atoms to form distorted LaLa8Cu4 cuboctahedra that share corners with twelve LaLa8Cu4 cuboctahedra, edges with eight equivalent ZnLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zn2Cu2 cuboctahedra, faces with four equivalent CuLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.48 Å. All La–Cu bond lengths are 3.50 Å. In the second La site, La is bonded to eight equivalent La and four equivalent Zn atoms to form distorted LaLa8Zn4 cuboctahedra that share corners with twelve LaLa8Cu4 cuboctahedra, edges with eight equivalent CuLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zn2Cu2 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.51 Å. All La–Zn bond lengths are 3.50 Å. In the third La site, La is bonded to eight La, two equivalent Cu, and two equivalent Zn atoms to form distorted LaLa8Zn2Cu2 cuboctahedra that share corners with twelve equivalent LaLa8Zn2Cu2 cuboctahedra, edges with four equivalent CuLa12 cuboctahedra, edges with four equivalent ZnLa12 cuboctahedra, edges with sixteen LaLa8Cu4 cuboctahedra, faces with two equivalent CuLa12 cuboctahedra, faces with two equivalent ZnLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.50 Å. Both La–Cu bond lengths are 3.48 Å. Both La–Zn bond lengths are 3.51 Å. Cu is bonded to twelve La atoms to form CuLa12 cuboctahedra that share corners with four equivalent CuLa12 cuboctahedra, corners with eight equivalent ZnLa12 cuboctahedra, edges with twenty-four LaLa8Zn4 cuboctahedra, faces with two equivalent ZnLa12 cuboctahedra, faces with four equivalent CuLa12 cuboctahedra, and faces with twelve LaLa8Cu4 cuboctahedra. Zn is bonded to twelve La atoms to form ZnLa12 cuboctahedra that share corners with four equivalent ZnLa12 cuboctahedra, corners with eight equivalent CuLa12 cuboctahedra, edges with twenty-four LaLa8Cu4 cuboctahedra, faces with two equivalent CuLa12 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with twelve LaLa8Zn4 cuboctahedra.
DOI: 10.17188/1681744
title: Materials Data on MgFeSiO5 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: 10.17188/1681745
title: Materials Data on Co3P2(HO)16 by Materials Project

description: Co3P2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Co3P2(HO)16 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.16 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second 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 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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one P5+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.
DOI: 10.17188/1681746
title: Materials Data on Mn2(SeO4)3 by Materials Project

description: Mn2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.90 Å) and two longer (1.94 Å) Mn–O bond length. In the second Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–1.96 Å. In the third Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.97 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom.
DOI: 10.17188/1681748
title: Materials Data on SmGa3Pt by Materials Project

description: SmPtGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ga atoms. All Sm–Pt bond lengths are 3.44 Å. There are eight shorter (3.20 Å) and four longer (3.44 Å) Sm–Ga bond lengths. Pt is bonded to four equivalent Sm and eight Ga atoms to form distorted PtSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Pt4 cuboctahedra, corners with twelve equivalent PtSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Pt4 cuboctahedra, faces with four equivalent PtSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pt4 cuboctahedra. There are four shorter (2.57 Å) and four longer (2.95 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Sm, two equivalent Pt, and three Ga atoms. There are one shorter (2.45 Å) and two longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Pt, and four equivalent Ga atoms to form GaSm4Ga4Pt4 cuboctahedra that share corners with four equivalent PtSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Pt4 cuboctahedra, edges with two equivalent PtSm4Ga8 cuboctahedra, faces with four equivalent PtSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pt4 cuboctahedra.
DOI: 10.17188/1681749
title: Materials Data on Pr3Pa by Materials Project

description: PaPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Pr atoms to form PaPr12 cuboctahedra that share corners with six equivalent PaPr12 cuboctahedra, corners with twelve equivalent PrPr8Pa4 cuboctahedra, edges with eighteen equivalent PrPr8Pa4 cuboctahedra, faces with eight equivalent PaPr12 cuboctahedra, and faces with twelve equivalent PrPr8Pa4 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.59 Å) Pa–Pr bond lengths. Pr is bonded to four equivalent Pa and eight equivalent Pr atoms to form distorted PrPr8Pa4 cuboctahedra that share corners with four equivalent PaPr12 cuboctahedra, corners with fourteen equivalent PrPr8Pa4 cuboctahedra, edges with six equivalent PaPr12 cuboctahedra, edges with twelve equivalent PrPr8Pa4 cuboctahedra, faces with four equivalent PaPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Pa4 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.52–3.67 Å.