cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681673
title: Materials Data on CuBH4ClO4 by Materials Project

description: CuBH4O4Cl crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.98 Å. There are one shorter (2.70 Å) and one longer (3.08 Å) Cu–Cl bond lengths. B3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All B–O bond lengths are 1.48 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a 3-coordinate geometry to one Cu2+, one B3+, and one H1+ atom. Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1681674
title: Materials Data on Rb2ScAuF6 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: 10.17188/1681675
title: Materials Data on YCoB4 by Materials Project

description: YCoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Y–B bond distances ranging from 2.59–2.71 Å. Co3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.19–2.30 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Y3+, four equivalent Co3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.68–1.74 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Co3+, and three B+1.50- atoms. Both B–B bond lengths are 1.80 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Co3+, and three B+1.50- atoms.
DOI: 10.17188/1681676
title: Materials Data on LiVFe(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: 10.17188/1681677
title: Materials Data on IrC2 by Materials Project

description: IrC2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one IrC2 sheet oriented in the (0, 0, 1) direction. Ir4+ is bonded to six C2- atoms to form distorted IrC6 pentagonal pyramids that share corners with four equivalent IrC6 pentagonal pyramids, corners with three equivalent CIr3C tetrahedra, and edges with four equivalent IrC6 pentagonal pyramids. There are three shorter (2.06 Å) and three longer (2.12 Å) Ir–C bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted trigonal planar geometry to three equivalent Ir4+ atoms. In the second C2- site, C2- is bonded to three equivalent Ir4+ and one C2- atom to form CIr3C tetrahedra that share corners with three equivalent IrC6 pentagonal pyramids, corners with two equivalent CIr3C tetrahedra, and edges with two equivalent CIr3C tetrahedra. The C–C bond length is 1.40 Å.
DOI: 10.17188/1681679
title: Materials Data on Mn11Fe(PO4)12 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: 10.17188/1681680
title: Materials Data on ZrAlPd by Materials Project

description: PdZrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Pd, and seven Al atoms. There are one shorter (3.22 Å) and two longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–Pd bond distances ranging from 2.97–3.18 Å. There are five shorter (3.13 Å) and two longer (3.17 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Pd, and five Al atoms. The Zr–Zr bond length is 3.07 Å. There are a spread of Zr–Pd bond distances ranging from 3.06–3.12 Å. There are a spread of Zr–Al bond distances ranging from 3.07–3.16 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six Zr and six Al atoms to form distorted PdZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with fourteen PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with four equivalent PdZr6Al2Pd4 cuboctahedra, and faces with six equivalent AlZr6Al2Pd4 cuboctahedra. There are a spread of Pd–Al bond distances ranging from 2.60–2.73 Å. In the second Pd site, Pd is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with eight PdZr6Al6 cuboctahedra, edges with two equivalent PdZr6Al2Pd4 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with ten PdZr6Al6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.64–2.74 Å. Both Pd–Al bond lengths are 2.59 Å. In the third Pd site, Pd is bonded to six Zr, four equivalent Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with six PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with eight equivalent PdZr6Al2Pd4 cuboctahedra. Both Pd–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted AlZr6Al2Pd4 cuboctahedra that share corners with eight PdZr6Al6 cuboctahedra, edges with six equivalent AlZr6Al2Pd4 cuboctahedra, faces with two equivalent AlZr6Al2Pd4 cuboctahedra, and faces with twelve PdZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.81 Å) Al–Al bond lengths.
DOI: 10.17188/1681681
title: Materials Data on MgAl by Materials Project

description: MgAl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to five equivalent Al atoms to form a mixture of edge and corner-sharing MgAl5 trigonal bipyramids. There are two shorter (2.75 Å) and three longer (2.88 Å) Mg–Al bond lengths. Al is bonded to five equivalent Mg atoms to form a mixture of edge and corner-sharing AlMg5 trigonal bipyramids.
DOI: 10.17188/1681682
title: Materials Data on LiCo3O4 by Materials Project

description: LiCo3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.31 Å) Li–O bond lengths. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.10 Å) and two longer (2.16 Å) Co–O bond lengths. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Co–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four Co+2.33+ atoms to form OLi2Co4 octahedra that share corners with six OLi2Co4 octahedra and edges with twelve OLiCo5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Co+2.33+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OLi2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Co+2.33+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Co bond lengths are 2.16 Å. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and four Co+2.33+ atoms to form OLi2Co4 octahedra that share corners with six OLi2Co4 octahedra and edges with twelve OLiCo5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. There are two shorter (2.09 Å) and two longer (2.16 Å) O–Co bond lengths. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and four Co+2.33+ atoms to form OLi2Co4 octahedra that share corners with six OLi2Co4 octahedra and edges with twelve OLiCo5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. Both O–Co bond lengths are 2.09 Å.
DOI: 10.17188/1681683
title: Materials Data on Pr3IrBr3 by Materials Project

description: Pr3IrBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent Ir and four equivalent Br atoms to form a mixture of edge and corner-sharing PrIr2Br4 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. Both Pr–Ir bond lengths are 2.86 Å. There are two shorter (3.13 Å) and two longer (3.26 Å) Pr–Br bond lengths. Ir is bonded to six equivalent Pr atoms to form edge-sharing IrPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.
DOI: 10.17188/1681685
title: Materials Data on NdMgTl by Materials Project

description: MgNdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (3.01 Å) and two longer (3.03 Å) Mg–Tl bond lengths. Nd is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.31 Å) and four longer (3.32 Å) Nd–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent Nd atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Nd atoms.
DOI: 10.17188/1681686
title: Materials Data on Li3MnV(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: 10.17188/1681687
title: Materials Data on Pm2Mg by Materials Project

description: MgPm2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgPm2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a body-centered cubic geometry to eight Pm atoms. There are a spread of Mg–Pm bond distances ranging from 3.36–3.40 Å. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Pm site, Pm is bonded in a 12-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1681690
title: Materials Data on Sr2Al3Ge by Materials Project

description: Sr2Al3Ge is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to nine Al and three equivalent Ge atoms to form a mixture of edge and face-sharing SrAl9Ge3 cuboctahedra. There are six shorter (3.50 Å) and three longer (3.52 Å) Sr–Al bond lengths. All Sr–Ge bond lengths are 3.52 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.55 Å. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Ge atoms. All Al–Ge bond lengths are 2.55 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Al atoms. Ge is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Al atoms.
DOI: 10.17188/1681691
title: Materials Data on CdIn4As4S by Materials Project

description: CdIn4As4S is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to one As3- and three equivalent S2- atoms to form CdAsS3 tetrahedra that share corners with six equivalent CdAsS3 tetrahedra and corners with six InAs4 tetrahedra. The Cd–As bond length is 2.65 Å. All Cd–S bond lengths are 2.68 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with three equivalent CdAsS3 tetrahedra and corners with nine InAs4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.68 Å) In–As bond lengths. In the second In3+ site, In3+ is bonded to four As3- atoms to form corner-sharing InAs4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.67 Å) In–As bond lengths. In the third In3+ site, In3+ is bonded to four As3- atoms to form corner-sharing InAs4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.69 Å) In–As bond lengths. In the fourth In3+ site, In3+ is bonded to three equivalent As3- and one S2- atom to form InAs3S tetrahedra that share corners with three equivalent CdAsS3 tetrahedra and corners with nine InAs4 tetrahedra. All In–As bond lengths are 2.67 Å. The In–S bond length is 2.56 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to one Cd2+ and three equivalent In3+ atoms to form AsCdIn3 tetrahedra that share corners with three equivalent SCd3In tetrahedra and corners with nine AsIn4 tetrahedra. In the second As3- site, As3- is bonded to four In3+ atoms to form corner-sharing AsIn4 tetrahedra. In the third As3- site, As3- is bonded to four In3+ atoms to form corner-sharing AsIn4 tetrahedra. In the fourth As3- site, As3- is bonded to four In3+ atoms to form AsIn4 tetrahedra that share corners with three equivalent SCd3In tetrahedra and corners with nine AsIn4 tetrahedra. S2- is bonded to three equivalent Cd2+ and one In3+ atom to form SCd3In tetrahedra that share corners with six AsIn4 tetrahedra and corners with six equivalent SCd3In tetrahedra.
DOI: 10.17188/1681692
title: Materials Data on Fe3(O2F)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: 10.17188/1681693
title: Materials Data on CuN2(Cl2O)2 by Materials Project

description: CuCl4O2N2 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of four ammonia molecules and two CuCl4O2 clusters. In each CuCl4O2 cluster, Cu2+ is bonded in an octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.81 Å. All Cu–Cl bond lengths are 2.42 Å. O2- is bonded in a single-bond geometry to one Cu2+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1681694
title: Materials Data on CrMoO4 by Materials Project

description: CrMoO4 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is two shorter (1.94 Å) and four longer (2.03 Å) Mo–O bond length. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.01 Å) and four longer (2.03 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Cr2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Cr2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Cr2+ atom.
DOI: 10.17188/1681695
title: Materials Data on ScTaN by Materials Project

description: ScTaN is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent N atoms to form edge-sharing ScN6 octahedra. All Sc–N bond lengths are 2.23 Å. In the second Sc site, Sc is bonded to six equivalent Sc and six equivalent Ta atoms to form ScSc6Ta6 cuboctahedra that share corners with six equivalent ScSc6Ta6 cuboctahedra, corners with six equivalent NSc3Ta3 octahedra, edges with six equivalent ScSc6Ta6 cuboctahedra, edges with six equivalent NSc3Ta3 octahedra, and faces with six equivalent ScSc6Ta6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Sc–Sc bond lengths are 3.09 Å. All Sc–Ta bond lengths are 3.10 Å. Ta is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent N atoms. All Ta–N bond lengths are 2.20 Å. N is bonded to three equivalent Sc and three equivalent Ta atoms to form NSc3Ta3 octahedra that share corners with three equivalent ScSc6Ta6 cuboctahedra, corners with three equivalent NSc3Ta3 octahedra, edges with three equivalent ScSc6Ta6 cuboctahedra, and edges with nine equivalent NSc3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1681696
title: Materials Data on Nd2CO5 by Materials Project

description: Nd2O2CO3 crystallizes in the orthorhombic Cmcm 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 2.22–2.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C4+ atom. In the third O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1681698
title: Materials Data on Lu2(Ni5B3)3 by Materials Project

description: LuLu(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight lutetium molecules and one Lu(Ni5B3)3 framework. In the Lu(Ni5B3)3 framework, Lu3+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Lu–B bond distances ranging from 2.74–2.90 Å. There are ten inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.14 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.54 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.14 Å. In the fourth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.12 Å. In the fifth Ni+1.40+ site, Ni+1.40+ is bonded in an octahedral geometry to six B3- atoms. There are two shorter (2.32 Å) and four longer (2.49 Å) Ni–B bond lengths. In the sixth Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.00 Å) and two longer (2.14 Å) Ni–B bond lengths. In the seventh Ni+1.40+ site, Ni+1.40+ is bonded in a distorted T-shaped geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.54 Å. In the eighth Ni+1.40+ site, Ni+1.40+ is bonded in a see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.14 Å. In the ninth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.01 Å) and two longer (2.07 Å) Ni–B bond lengths. In the tenth Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.13–2.22 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Lu3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.97 Å. In the second B3- site, B3- is bonded to seven Ni+1.40+ atoms to form distorted corner-sharing BNi7 pentagonal bipyramids. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. The B–B bond length is 1.88 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to one Lu3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.69 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to one Lu3+, seven Ni+1.40+, and one B3- atom.