cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653310
title: Materials Data on B10Pb4Cl2O19 by Materials Project

description: B10Pb4O19Cl2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are two inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. There are one shorter (2.91 Å) and one longer (3.18 Å) Pb–Cl bond lengths. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 10-coordinate geometry to eight O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.61–3.09 Å. There are one shorter (3.10 Å) and one longer (3.13 Å) Pb–Cl bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and one Pb+2.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb+2.50+ and one Cl1- atom. The O–Cl bond length is 2.43 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+2.50+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb+2.50+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pb+2.50+ atoms.
DOI: 10.17188/1653311
title: Materials Data on HoMoBrO4 by Materials Project

description: HoMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.77 Å. There are one shorter (2.89 Å) and two longer (2.91 Å) Ho–Br bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Ho–O bond distances ranging from 2.28–2.43 Å. The Ho–Br bond length is 2.99 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Ho3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ho3+ atoms.
DOI: 10.17188/1653312
title: Materials Data on MgMnFeS4 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: 10.17188/1653313
title: Materials Data on TeMoWSeS2 by Materials Project

description: WTe2MoSe2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one MoSe2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.45 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the WTe2 sheet, W2+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1653314
title: Materials Data on H6PbCI3N by Materials Project

description: CH3NH3PbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four methylammonium molecules and one PbI3 framework. In the PbI3 framework, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are four shorter (3.26 Å) and two longer (3.34 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1653316
title: Materials Data on K2Zn3S4 by Materials Project

description: K2Zn3S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of K–S bond distances ranging from 3.36–3.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.46 Å) Zn–S bond lengths. S2- is bonded in a 7-coordinate geometry to four equivalent K1+ and three Zn2+ atoms.
DOI: 10.17188/1653317
title: Materials Data on Ho5(MoO6)2 by Materials Project

description: Ho5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, an edgeedge with one HoO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ho–O bond distances ranging from 2.29–2.41 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ho–O bond distances ranging from 2.30–2.47 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight HoO7 pentagonal bipyramids, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.28 Å) and four longer (2.34 Å) Ho–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with two equivalent HoO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Mo+4.50+ atom to form a mixture of distorted corner and edge-sharing OHo3Mo tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ho3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two equivalent Mo+4.50+ atoms.
DOI: 10.17188/1653318
title: Materials Data on ThAl2Ni3 by Materials Project

description: ThNi3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to ten Ni and eight equivalent Al atoms. There are a spread of Th–Ni bond distances ranging from 2.85–3.32 Å. All Th–Al bond lengths are 3.26 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Th, four equivalent Ni, and four equivalent Al atoms to form distorted NiTh4Al4Ni4 cuboctahedra that share corners with eight equivalent NiTh4Al4Ni4 cuboctahedra, corners with eight equivalent AlTh4Ni6 cuboctahedra, edges with two equivalent NiTh4Al4Ni4 cuboctahedra, edges with twelve equivalent AlTh4Ni6 cuboctahedra, faces with two equivalent NiTh4Al4Ni4 cuboctahedra, and faces with four equivalent AlTh4Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Al bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th, two equivalent Ni, and four equivalent Al atoms. All Ni–Al bond lengths are 2.53 Å. Al is bonded to four equivalent Th and six Ni atoms to form distorted AlTh4Ni6 cuboctahedra that share corners with four equivalent NiTh4Al4Ni4 cuboctahedra, corners with ten equivalent AlTh4Ni6 cuboctahedra, edges with six equivalent NiTh4Al4Ni4 cuboctahedra, edges with six equivalent AlTh4Ni6 cuboctahedra, faces with two equivalent NiTh4Al4Ni4 cuboctahedra, and faces with six equivalent AlTh4Ni6 cuboctahedra.
DOI: 10.17188/1653319
title: Materials Data on Li5Co5(SnO6)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: 10.17188/1653320
title: Materials Data on CoNiAs by Materials Project

description: CoNiAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Co1+ is bonded to five As3- atoms to form distorted CoAs5 trigonal bipyramids that share corners with six equivalent NiAs4 tetrahedra, corners with ten equivalent CoAs5 trigonal bipyramids, edges with six equivalent NiAs4 tetrahedra, and edges with six equivalent CoAs5 trigonal bipyramids. There are one shorter (2.38 Å) and four longer (2.54 Å) Co–As bond lengths. Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten equivalent NiAs4 tetrahedra, corners with six equivalent CoAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and edges with six equivalent CoAs5 trigonal bipyramids. There are two shorter (2.28 Å) and two longer (2.33 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Co1+ and six equivalent Ni2+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Co1+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1653321
title: Materials Data on Cr5InS8 by Materials Project

description: InCr5S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.36–2.50 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–S bond distances ranging from 2.38–2.42 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. In1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (3.23 Å) and two longer (3.31 Å) In–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent In1+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the third S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent In1+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms.
DOI: 10.17188/1653322
title: Materials Data on MgBi by Materials Project

description: MgBi is Tungsten Carbide-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.07–3.17 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1653323
title: Materials Data on Mn2CuSb2Pt by Materials Project

description: Mn2PtCuSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted single-bond geometry to one Pt2- and six Sb2- atoms. The Mn–Pt bond length is 2.68 Å. There are three shorter (3.07 Å) and three longer (3.08 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt2- and six Sb2- atoms. All Mn–Pt bond lengths are 2.69 Å. There are three shorter (3.12 Å) and three longer (3.13 Å) Mn–Sb bond lengths. Pt2- is bonded in a body-centered cubic geometry to four Mn2+ and four Sb2- atoms. There are three shorter (2.70 Å) and one longer (2.73 Å) Pt–Sb bond lengths. Cu2+ is bonded to four Sb2- atoms to form corner-sharing CuSb4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.67 Å) Cu–Sb bond lengths. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 10-coordinate geometry to six Mn2+, three equivalent Pt2-, and one Cu2+ atom. In the second Sb2- site, Sb2- is bonded in a 10-coordinate geometry to six Mn2+, one Pt2-, and three equivalent Cu2+ atoms.
DOI: 10.17188/1653324
title: Materials Data on Si 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: 10.17188/1653325
title: Materials Data on MoO3 by Materials Project

description: MoO3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four MoO3 sheets oriented in the (0, 1, 0) direction. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms.
DOI: 10.17188/1653326
title: Materials Data on ZnSnO2 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: 10.17188/1653327
title: Materials Data on BaYMg6 by Materials Project

description: BaMg6Y crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Y atoms to form BaY2Mg10 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaY2Mg10 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent YBa2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.39–3.54 Å. Both Ba–Y bond lengths are 3.54 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.46 Å. There are one shorter (3.25 Å) and one longer (3.61 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YBa2Mg10 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent BaY2Mg10 cuboctahedra. There are four shorter (3.40 Å) and two longer (3.41 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.54 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are two shorter (3.41 Å) and one longer (3.45 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaY2Mg10 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaY2Mg10 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent YBa2Mg10 cuboctahedra. Y is bonded to two equivalent Ba and ten Mg atoms to form YBa2Mg10 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YBa2Mg10 cuboctahedra, edges with two equivalent MgY2Mg10 cuboctahedra, edges with four equivalent BaY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra.
DOI: 10.17188/1653329
title: Materials Data on PrB4(IrOs)2 by Materials Project

description: PrB4(OsIr)2 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four B+1.50- atoms. There are two shorter (2.92 Å) and two longer (2.95 Å) Pr–B bond lengths. Os2- is bonded in a 4-coordinate geometry to four B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.13–2.17 Å. Ir+3.50+ is bonded in a 4-coordinate geometry to four B+1.50- atoms. There are a spread of Ir–B bond distances ranging from 2.14–2.20 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 5-coordinate geometry to one Pr3+, three equivalent Os2-, one Ir+3.50+, and one B+1.50- atom. The B–B bond length is 1.82 Å. In the second B+1.50- site, B+1.50- is bonded in a 6-coordinate geometry to one Pr3+, one Os2-, three equivalent Ir+3.50+, and one B+1.50- atom.
DOI: 10.17188/1653331
title: Materials Data on Na5(WO3)7 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