cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751273
title: Materials Data on V2RuW by Materials Project

description: V2WRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2WRu ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to one W and one Ru atom. The V–W bond length is 2.26 Å. The V–Ru bond length is 2.20 Å. W is bonded in a linear geometry to two equivalent V atoms. Ru is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1751276
title: Materials Data on Li2CrCuO4 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: 10.17188/1751277
title: Materials Data on AgSbTeSe by Materials Project

description: AgSbTeSe crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form AgTe4Se2 octahedra that share corners with six equivalent AgTe4Se2 octahedra, edges with four equivalent AgTe4Se2 octahedra, and edges with eight equivalent SbTe2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Te bond lengths are 2.91 Å. Both Ag–Se bond lengths are 3.11 Å. Sb3+ is bonded to two equivalent Te2- and four equivalent Se2- atoms to form SbTe2Se4 octahedra that share corners with six equivalent SbTe2Se4 octahedra, edges with four equivalent SbTe2Se4 octahedra, and edges with eight equivalent AgTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sb–Te bond lengths are 3.11 Å. All Sb–Se bond lengths are 2.91 Å. Te2- is bonded to four equivalent Ag1+ and two equivalent Sb3+ atoms to form TeAg4Sb2 octahedra that share corners with six equivalent TeAg4Sb2 octahedra, edges with four equivalent TeAg4Sb2 octahedra, and edges with eight equivalent SeAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. Se2- is bonded to two equivalent Ag1+ and four equivalent Sb3+ atoms to form SeAg2Sb4 octahedra that share corners with six equivalent SeAg2Sb4 octahedra, edges with four equivalent SeAg2Sb4 octahedra, and edges with eight equivalent TeAg4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1751279
title: Materials Data on Li2PrGe by Materials Project

description: Li2PrGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a distorted trigonal non-coplanar geometry to four equivalent Pr and three equivalent Ge atoms. There are a spread of Li–Pr bond distances ranging from 3.03–3.11 Å. All Li–Ge bond lengths are 2.61 Å. Pr is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ge atoms. All Pr–Ge bond lengths are 3.50 Å. Ge is bonded in a distorted hexagonal planar geometry to six equivalent Li and six equivalent Pr atoms.
DOI: 10.17188/1751280
title: Materials Data on HfScHg2 by Materials Project

description: ScHfHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScHfHg2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Hg atoms. Both Sc–Hg bond lengths are 2.93 Å. Hf is bonded in a linear geometry to two equivalent Hg atoms. Both Hf–Hg bond lengths are 2.90 Å. Hg is bonded in a linear geometry to one Sc and one Hf atom.
DOI: 10.17188/1751282
title: Materials Data on Cr8Co3NiS16 by Materials Project

description: Cr8Co3NiS16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS4 tetrahedra, corners with four CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.40 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, corners with five CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.40 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Co–S bond lengths are 2.20 Å. In the second Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.18 Å) and two longer (2.19 Å) Co–S bond lengths. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–S bond lengths are 2.20 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom.
DOI: 10.17188/1751283
title: Materials Data on FeOF 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: 10.17188/1751284
title: Materials Data on CdAg3 by Materials Project

description: Ag3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded to eight equivalent Ag and four equivalent Cd atoms to form AgCd4Ag8 cuboctahedra that share corners with twelve equivalent AgCd4Ag8 cuboctahedra, edges with eight equivalent CdAg12 cuboctahedra, edges with sixteen equivalent AgCd4Ag8 cuboctahedra, faces with four equivalent CdAg12 cuboctahedra, and faces with fourteen equivalent AgCd4Ag8 cuboctahedra. All Ag–Ag bond lengths are 2.98 Å. All Ag–Cd bond lengths are 2.98 Å. Cd is bonded to twelve equivalent Ag atoms to form CdAg12 cuboctahedra that share corners with twelve equivalent CdAg12 cuboctahedra, edges with twenty-four equivalent AgCd4Ag8 cuboctahedra, faces with six equivalent CdAg12 cuboctahedra, and faces with twelve equivalent AgCd4Ag8 cuboctahedra.
DOI: 10.17188/1751285
title: Materials Data on HoUTe4 by Materials Project

description: UHoTe4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.06–3.22 Å. Ho3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ho–Te bond distances ranging from 3.06–3.25 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent U5+ and two equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing TeHo2U2 trigonal pyramids. In the second Te2- site, Te2- is bonded to two equivalent U5+ and two equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing TeHo2U2 trigonal pyramids. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent U5+ and two equivalent Ho3+ atoms.
DOI: 10.17188/1751287
title: Materials Data on K2MgMo2(H2O5)2 by Materials Project

description: K2Mg(MoO4)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one K2Mg(MoO4)2 ribbon oriented in the (1, 0, 0) direction. In the K2Mg(MoO4)2 ribbon, K1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.91 Å) and one longer (1.98 Å) K–O bond length. Mg2+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.60 Å) and two longer (2.09 Å) Mg–O bond length. Mo6+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.38–2.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom.
DOI: 10.17188/1751288
title: Materials Data on AlVO3 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: 10.17188/1751289
title: Materials Data on KTi2(PO4)3 by Materials Project

description: KTi2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.29 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1751290
title: Materials Data on Li4Co3(NiO4)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: 10.17188/1751291
title: Materials Data on Fe3O4 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: 10.17188/1751292
title: Materials Data on HoU3 by Materials Project

description: U3Ho is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to eight U and four equivalent Ho atoms to form UHo4U8 cuboctahedra that share corners with twelve equivalent UHo4U8 cuboctahedra, edges with eight equivalent HoU12 cuboctahedra, edges with sixteen UHo4U8 cuboctahedra, faces with four equivalent HoU12 cuboctahedra, and faces with fourteen UHo4U8 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.23 Å) U–U bond lengths. All U–Ho bond lengths are 3.23 Å. In the second U site, U is bonded to eight equivalent U and four equivalent Ho atoms to form distorted UHo4U8 cuboctahedra that share corners with four equivalent UHo4U8 cuboctahedra, corners with eight equivalent HoU12 cuboctahedra, edges with twenty-four UHo4U8 cuboctahedra, faces with six equivalent HoU12 cuboctahedra, and faces with twelve UHo4U8 cuboctahedra. All U–Ho bond lengths are 3.09 Å. Ho is bonded to twelve U atoms to form HoU12 cuboctahedra that share corners with four equivalent HoU12 cuboctahedra, corners with eight equivalent UHo4U8 cuboctahedra, edges with eight equivalent HoU12 cuboctahedra, edges with sixteen equivalent UHo4U8 cuboctahedra, faces with four equivalent HoU12 cuboctahedra, and faces with fourteen UHo4U8 cuboctahedra.
DOI: 10.17188/1751294
title: Materials Data on Si5C3 by Materials Project

description: Si5C3 crystallizes in the trigonal R3 space group. The structure is three-dimensional and consists of three silicon molecules and one Si4C3 framework. In the Si4C3 framework, there are two inequivalent Si+2.40+ sites. In the first Si+2.40+ site, Si+2.40+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Si–C bond lengths are 1.85 Å. In the second Si+2.40+ site, Si+2.40+ is bonded in a bent 120 degrees geometry to two equivalent C4- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Si–C bond length. C4- is bonded in a trigonal planar geometry to three Si+2.40+ atoms.
DOI: 10.17188/1751295
title: Materials Data on CaLaPb2 by Materials Project

description: CaLaPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaLaPb2 ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to two equivalent Pb atoms. Both Ca–Pb bond lengths are 3.07 Å. La is bonded in a linear geometry to two equivalent Pb atoms. Both La–Pb bond lengths are 2.98 Å. Pb is bonded in a linear geometry to one Ca and one La atom.
DOI: 10.17188/1751296
title: Materials Data on Ba2YCuO5 by Materials Project

description: Ba2YCuO5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.01 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Y–O bond lengths are 2.13 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.34 Å) Y–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.85 Å) and four longer (2.13 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4YCu octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu3+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4YCu octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1751297
title: Materials Data on KLaCuTe4 by Materials Project

description: KLaCuTe4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are four shorter (3.49 Å) and four longer (3.73 Å) K–Te bond lengths. La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of La–Te bond distances ranging from 3.31–3.41 Å. Cu2+ is bonded to four equivalent Te+1.50- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Cu–Te bond lengths. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.18 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu2+ atoms. In the fourth Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.50- atoms.
DOI: 10.17188/1751299
title: Materials Data on Li4Cr3Ni2Sn3O16 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: 10.17188/1751300
title: Materials Data on Mn3Fe3(CoO8)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: 10.17188/1751303
title: Materials Data on KH3CSN2O by Materials Project

description: KCN2H3SO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one N2-, four H1+, two equivalent S2-, and three equivalent O2- atoms. The K–N bond length is 2.84 Å. There are a spread of K–H bond distances ranging from 2.63–2.93 Å. There are one shorter (3.50 Å) and one longer (3.72 Å) K–S bond lengths. There are one shorter (3.02 Å) and two longer (3.20 Å) K–O bond lengths. C4+ is bonded in a linear geometry to one N2- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.21 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 150 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N2- site, N2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S2- atom. The N–S bond length is 1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom. S2- is bonded in a single-bond geometry to two equivalent K1+ and one N2- atom. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom.
DOI: 10.17188/1751304
title: Materials Data on CsAl by Materials Project

description: AlCs is Zintl Phase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two AlCs frameworks. Cs is bonded to four equivalent Al atoms to form distorted corner-sharing CsAl4 tetrahedra. All Cs–Al bond lengths are 3.62 Å. Al is bonded to four equivalent Cs atoms to form distorted corner-sharing AlCs4 tetrahedra.
DOI: 10.17188/1751305
title: Materials Data on MgGaN 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: 10.17188/1751306
title: Materials Data on SrPrFeCoO6 by Materials Project

description: SrPrFeCoO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–2.94 Å. Pr3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–3.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, one Fe3+, and one Co4+ atom to form distorted corner-sharing OSr2Pr2FeCo octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1751307
title: Materials Data on La(As3Os)4 by Materials Project

description: LaOs4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two lanthanum molecules and one OsAs3 framework. In the OsAs3 framework, Os+1.75- is bonded to six equivalent As+0.33+ atoms to form corner-sharing OsAs6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Os–As bond lengths are 2.48 Å. As+0.33+ is bonded in a bent 120 degrees geometry to two equivalent Os+1.75- atoms.
DOI: 10.17188/1751308
title: Materials Data on Pr3Si3Ni by Materials Project

description: Pr3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.14–3.32 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.07–3.30 Å. In the third Pr3+ site, Pr3+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing PrSi5 trigonal bipyramids. There are four shorter (3.08 Å) and one longer (3.26 Å) Pr–Si bond lengths. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.27 Å) and two longer (2.34 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Pr3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Pr3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Pr3+, one Ni3+, and two equivalent Si4- atoms.