cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715747
title: Materials Data on SnC2(NF)6 by Materials Project

description: SnC2(NF)6 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one SnC2(NF)6 sheet oriented in the (0, 0, 1) direction. Sn4+ is bonded in an octahedral geometry to six F1- atoms. All Sn–F bond lengths are 2.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N1- atoms. All C–N bond lengths are 1.35 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N1- atoms. All C–N bond lengths are 1.35 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and two F1- atoms. There are one shorter (2.51 Å) and one longer (2.59 Å) N–F bond lengths. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and two equivalent F1- atoms. Both N–F bond lengths are 2.50 Å. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and two F1- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) N–F bond lengths. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one C4+ and two equivalent F1- atoms. Both N–F bond lengths are 2.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Sn4+ and two equivalent N1- atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Sn4+ and two equivalent N1- atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Sn4+ and two N1- atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Sn4+ and two N1- atoms.
DOI: 10.17188/1715748
title: Materials Data on EuGaO3 by Materials Project

description: EuGaO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to six equivalent O2- atoms. All Eu–O bond lengths are 2.35 Å. Ga3+ is bonded to five O2- atoms to form corner-sharing GaO5 trigonal bipyramids. There are two shorter (1.88 Å) and three longer (2.12 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to three equivalent Eu3+ and one Ga3+ atom to form a mixture of corner and edge-sharing OEu3Ga tetrahedra.
DOI: 10.17188/1715749
title: Materials Data on CeOsRu by Materials Project

description: CeOsRu is Cubic Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Os and six equivalent Ru atoms. There are two shorter (3.14 Å) and four longer (3.21 Å) Ce–Os bond lengths. There are four shorter (3.10 Å) and two longer (3.19 Å) Ce–Ru bond lengths. Os is bonded to six equivalent Ce, two equivalent Os, and four equivalent Ru atoms to form OsCe6Os2Ru4 cuboctahedra that share corners with eight equivalent RuCe6Os4Ru2 cuboctahedra, corners with ten equivalent OsCe6Os2Ru4 cuboctahedra, edges with six equivalent OsCe6Os2Ru4 cuboctahedra, faces with six equivalent OsCe6Os2Ru4 cuboctahedra, and faces with twelve equivalent RuCe6Os4Ru2 cuboctahedra. Both Os–Os bond lengths are 2.61 Å. All Os–Ru bond lengths are 2.70 Å. Ru is bonded to six equivalent Ce, four equivalent Os, and two equivalent Ru atoms to form RuCe6Os4Ru2 cuboctahedra that share corners with eight equivalent OsCe6Os2Ru4 cuboctahedra, corners with ten equivalent RuCe6Os4Ru2 cuboctahedra, edges with six equivalent RuCe6Os4Ru2 cuboctahedra, faces with six equivalent RuCe6Os4Ru2 cuboctahedra, and faces with twelve equivalent OsCe6Os2Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.77 Å.
DOI: 10.17188/1715751
title: Materials Data on Mg3CoO4 by Materials Project

description: Mg3CoO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Co2+ atoms to form OMg4Co2 octahedra that share corners with six equivalent OMg4Co2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.13 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OMg4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OMg4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1715752
title: Materials Data on Na(MoSe)3 by Materials Project

description: Na(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to three Mo and nine Se atoms. All Na–Mo bond lengths are 3.66 Å. There are a spread of Na–Se bond distances ranging from 3.28–3.50 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms.
DOI: 10.17188/1715753
title: Materials Data on Cs2TlAgBr6 by Materials Project

description: Cs2AgTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.00 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.81 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.85 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ag1+, and one Tl3+ atom.
DOI: 10.17188/1715754
title: Materials Data on Mn3OF8 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: 10.17188/1715755
title: Materials Data on RbCrNiF6 by Materials Project

description: RbNiCrF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Rb–F bond distances ranging from 3.09–3.28 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.93 Å) and two longer (1.97 Å) Cr–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are two shorter (1.99 Å) and four longer (2.04 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Cr3+, and one Ni2+ atom.
DOI: 10.17188/1715757
title: Materials Data on Fe5Bi4O13F by Materials Project

description: Bi4Fe5O13F crystallizes in the tetragonal P4_22_12 space group. The structure is three-dimensional. there are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.16–3.05 Å. The Bi–F bond length is 2.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.16–3.03 Å. The Bi–F bond length is 2.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ atoms. F1- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms.
DOI: 10.17188/1715758
title: Materials Data on LiTmO3 by Materials Project

description: LiTmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent TmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.82 Å. Tm is bonded to twelve equivalent O atoms to form TmO12 cuboctahedra that share corners with twelve equivalent TmO12 cuboctahedra, faces with six equivalent TmO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Tm–O bond lengths are 2.57 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Tm atoms.
DOI: 10.17188/1715759
title: Materials Data on NaTbMnWO6 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: 10.17188/1715760
title: Materials Data on Ti4Fe2P3 by Materials Project

description: Ti4Fe2P3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.47 Å) and four longer (2.57 Å) Ti–P bond lengths. In the second Ti site, Ti is bonded in a 7-coordinate geometry to two equivalent Fe and five P atoms. Both Ti–Fe bond lengths are 2.70 Å. There are a spread of Ti–P bond distances ranging from 2.53–2.68 Å. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.42 Å) and two longer (2.49 Å) Ti–P bond lengths. Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.39 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven Ti and two equivalent Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Ti and four equivalent Fe atoms.
DOI: 10.17188/1715761
title: Materials Data on V2O5 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: 10.17188/1715762
title: Materials Data on Ba4Sm(CuO3)3 by Materials Project

description: Ba4Sm(CuO3)3 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.91 Å) and three longer (2.93 Å) Ba–O bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.28 Å. In the second Sm3+ site, Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.28 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (2.11 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Cu+2.33+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1715763
title: Materials Data on NaSr2IO6 by Materials Project

description: NaSr2O6I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.22 Å. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NaO6 octahedra, and faces with four equivalent IO6 octahedra. All Sr–O bond lengths are 2.91 Å. O is bonded to one Na, four equivalent Sr, and one I atom to form a mixture of distorted corner, edge, and face-sharing ONaSr4I octahedra. The corner-sharing octahedra tilt angles range from 0–60°. The O–I bond length is 1.89 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1715764
title: Materials Data on BaDyFe2O5 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: 10.17188/1715765
title: Materials Data on Ho5Co19P12 by Materials Project

description: Ho5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. All Ho–P bond lengths are 2.80 Å. In the second Ho3+ site, Ho3+ is bonded to six P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with four equivalent HoP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. There are a spread of Ho–P bond distances ranging from 2.83–2.87 Å. There are five inequivalent Co+1.11+ sites. In the first Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent HoP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three HoP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.21–2.33 Å. In the second Co+1.11+ site, Co+1.11+ is bonded in a 1-coordinate geometry to five P3- atoms. There are one shorter (2.21 Å) and four longer (2.58 Å) Co–P bond lengths. In the third Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four HoP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three HoP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.33 Å) Co–P bond lengths. In the fourth Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight HoP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.21 Å) Co–P bond lengths. In the fifth Co+1.11+ site, Co+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.16 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Co+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Co+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ho3+ and five Co+1.11+ atoms.
DOI: 10.17188/1715766
title: Materials Data on YAgSe2 by Materials Project

description: YAgSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with four equivalent YSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.86 Å) and four longer (2.91 Å) Y–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.86 Å) and four longer (2.91 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Y3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeY4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to two equivalent Y3+ and four equivalent Ag1+ atoms to form SeY2Ag4 octahedra that share corners with six equivalent SeY2Ag4 octahedra and edges with twelve SeY4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1715767
title: Materials Data on Pr2BiN by Materials Project

description: Pr2BiN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Bi and four equivalent N atoms to form a mixture of distorted edge and face-sharing PrBi4N4 trigonal pyramids. All Pr–Bi bond lengths are 3.76 Å. All Pr–N bond lengths are 2.52 Å. In the second Pr site, Pr is bonded in a distorted single-bond geometry to five equivalent Bi and one N atom. There are four shorter (3.39 Å) and one longer (3.51 Å) Pr–Bi bond lengths. The Pr–N bond length is 2.30 Å. Bi is bonded to nine Pr atoms to form distorted BiPr9 square pyramids that share corners with four equivalent BiPr9 square pyramids, corners with five equivalent NPr5 trigonal bipyramids, edges with eight equivalent BiPr9 square pyramids, faces with four equivalent BiPr9 square pyramids, and faces with five equivalent NPr5 trigonal bipyramids. N is bonded to five Pr atoms to form distorted NPr5 trigonal bipyramids that share corners with five equivalent BiPr9 square pyramids, corners with four equivalent NPr5 trigonal bipyramids, edges with four equivalent NPr5 trigonal bipyramids, and faces with five equivalent BiPr9 square pyramids.