cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715107
title: Materials Data on CsMo3Cl7 by Materials Project

description: CsMo3Cl7 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (3.66 Å) and three longer (3.74 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with six MoCl5 square pyramids and faces with six MoCl5 square pyramids. There are a spread of Cs–Cl bond distances ranging from 3.73–4.14 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms.
DOI: 10.17188/1715109
title: Materials Data on Nb(C2N3)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: 10.17188/1715110
title: Materials Data on Dy3Ge3Ru2 by Materials Project

description: Dy3Ru2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Dy–Ru bond distances ranging from 3.10–3.21 Å. There are a spread of Dy–Ge bond distances ranging from 3.03–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Ru and five Ge atoms. All Dy–Ru bond lengths are 3.28 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.39 Å. Ru is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.71 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ru atoms.
DOI: 10.17188/1715111
title: Materials Data on Mn2CdN2 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: 10.17188/1715112
title: Materials Data on SrCrP2O7 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: 10.17188/1715113
title: Materials Data on HoMn2O4 by Materials Project

description: HoMn2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho3+ is bonded to four O2- atoms to form HoO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are two shorter (2.14 Å) and two longer (2.15 Å) Ho–O bond lengths. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent HoO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.41 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent HoO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.20 Å) and two longer (2.23 Å) Mn–O bond lengths. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent HoO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.32 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ho3+ and three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ho3+ and three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ho3+ and three Mn+2.50+ atoms.
DOI: 10.17188/1715114
title: Materials Data on MnH8(ClO2)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: 10.17188/1715116
title: Materials Data on MgMn2O4 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: 10.17188/1715117
title: Materials Data on SrOsN2 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: 10.17188/1715118
title: Materials Data on Ti2Cr3Sb3O16 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: 10.17188/1715119
title: Materials Data on TiNi by Materials Project

description: NiTi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.54–2.59 Å. Ni is bonded in a 7-coordinate geometry to seven equivalent Ti atoms.
DOI: 10.17188/1715120
title: Materials Data on Cs7U8V2ClO32 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: 10.17188/1715122
title: Materials Data on Ni4N3 by Materials Project

description: Ni4N3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ni–N bond lengths are 1.98 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded to six equivalent N3- atoms to form corner-sharing NiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–N bond lengths are 1.98 Å. N3- is bonded to six Ni+2.25+ atoms to form a mixture of edge and corner-sharing NNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1715124
title: Materials Data on CoH20S2(NO7)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: 10.17188/1715125
title: Materials Data on CdAg by Materials Project

description: AgCd crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two AgCd sheets oriented in the (0, 1, 0) direction. Ag is bonded in a 8-coordinate geometry to four equivalent Cd atoms. All Ag–Cd bond lengths are 2.94 Å. Cd is bonded in a 8-coordinate geometry to four equivalent Ag atoms.
DOI: 10.17188/1715126
title: Materials Data on Dy2BiO2 by Materials Project

description: Dy2BiO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All Dy–Bi bond lengths are 3.58 Å. All Dy–O bond lengths are 2.23 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. O is bonded to four equivalent Dy atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.
DOI: 10.17188/1715128
title: Materials Data on Li3P3WO11 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: 10.17188/1715129
title: Materials Data on SrFe3(P2O7)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: 10.17188/1715130
title: Materials Data on CuSn(O2F3)2 by Materials Project

description: CuSn(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSn(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.79 Å) and two longer (1.80 Å) Cu–O bond length. Both Cu–F bond lengths are 2.30 Å. Sn is bonded to six F atoms to form SnF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sn–F bond distances ranging from 1.98–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sn atom. In the second F site, F is bonded in a single-bond geometry to one Sn atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sn atom.
DOI: 10.17188/1715131
title: Materials Data on KMo2(PO4)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: 10.17188/1715132
title: Materials Data on TeP2(N2O7)2 by Materials Project

description: P2Te(N2O7)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one P2Te(N2O7)2 cluster. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.34 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.74 Å) N–O bond length. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.96–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one Te6+ atom.
DOI: 10.17188/1715134
title: Materials Data on Na4UC3O11 by Materials Project

description: Na4UC3O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.98 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.43 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom.
DOI: 10.17188/1715135
title: Materials Data on ZnH14C2(NO)12 by Materials Project

description: ZnC2H14(N5O3)2(NO3)2 is Calaverite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one ZnC2H14(N5O3)2 cluster. In the ZnC2H14(N5O3)2 cluster, Zn2+ is bonded in an octahedral geometry to four N and two equivalent O2- atoms. There are two shorter (2.13 Å) and two longer (2.17 Å) Zn–N bond lengths. Both Zn–O bond lengths are 2.19 Å. C4+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N sites. In the first N site, N is bonded in a distorted water-like geometry to one Zn2+, one N, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a 3-coordinate geometry to one C4+, one N, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N site, N is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one Zn2+, one C4+, and one N atom. The N–N bond length is 1.36 Å. In the fifth N site, N is bonded in a distorted trigonal planar geometry to one N and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1715137
title: Materials Data on NdP2(HO2)3 by Materials Project

description: NdP2(HO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.33- and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.33- and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one P5+ atom. In the third H+0.33- site, H+0.33- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one P5+, and one H+0.33- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one P5+, and one H+0.33- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one P5+ atom.
DOI: 10.17188/1715138
title: Materials Data on Li2MnCrO4 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: 10.17188/1715139
title: Materials Data on Ca3Pr2Sb3O14 by Materials Project

description: Ca3Pr2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.31 Å) and four longer (2.33 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form CaO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.86 Å. Pr+3.50+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.82 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–58°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Pr+3.50+ atoms to form OCa2Pr2 tetrahedra that share corners with ten OCa2Pr2 tetrahedra and edges with three OCa2PrSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr+3.50+, and two Sb5+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+, one Pr+3.50+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCa2PrSb tetrahedra. In the fifth O2- site, O2- is bonded to one Ca2+, two equivalent Pr+3.50+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCaPr2Sb tetrahedra.
DOI: 10.17188/1715140
title: Materials Data on PmMn3 by Materials Project

description: PmMn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to twelve equivalent Mn atoms to form a mixture of face and corner-sharing PmMn12 cuboctahedra. All Pm–Mn bond lengths are 3.04 Å. Mn is bonded in a 12-coordinate geometry to four equivalent Pm and six equivalent Mn atoms. There are two shorter (2.64 Å) and four longer (2.78 Å) Mn–Mn bond lengths.