cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1706042
title: Materials Data on SrPrMnO4 by Materials Project

description: SrPrMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.76 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.75 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Pr3+, and one Mn3+ atom to form distorted OSrPr4Mn octahedra that share corners with seventeen OSr2Pr2Mn2 octahedra, edges with eight OSrPr4Mn octahedra, and faces with four equivalent OSr2Pr2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one Mn3+ atom to form distorted OSr4PrMn octahedra that share corners with seventeen OSr2Pr2Mn2 octahedra, edges with eight OSrPr4Mn octahedra, and faces with four equivalent OSr2Pr2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Pr2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–54°.
DOI: 10.17188/1706044
title: Materials Data on CoNiSe2 by Materials Project

description: CoNiSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent NiSe6 octahedra, edges with six equivalent CoSe6 octahedra, and faces with two equivalent NiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–Se bond lengths are 2.44 Å. Ni2+ is bonded to six equivalent Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with six equivalent NiSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Se bond lengths are 2.51 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Co2+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1706045
title: Materials Data on SrNdMnO4 by Materials Project

description: SrNdMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.76 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.75 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Mn3+ atom to form distorted OSrNd4Mn octahedra that share corners with seventeen OSr2Nd2Mn2 octahedra, edges with eight OSrNd4Mn octahedra, and faces with four equivalent OSr2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Mn3+ atom to form distorted OSr4NdMn octahedra that share corners with seventeen OSr2Nd2Mn2 octahedra, edges with eight OSrNd4Mn octahedra, and faces with four equivalent OSr2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–53°.
DOI: 10.17188/1706047
title: Materials Data on K4Cd(P3O10)2 by Materials Project

description: K4Cd(P3O10)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.84–3.27 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.13 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.35 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Cd, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Cd, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a water-like geometry to one K and one Cd atom.
DOI: 10.17188/1706049
title: Materials Data on LiSiAg2 by Materials Project

description: LiAg2Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Ag+1.50+ and four equivalent Si4- atoms. All Li–Ag bond lengths are 2.74 Å. All Li–Si bond lengths are 3.11 Å. Ag+1.50+ is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Si4- atoms. All Ag–Si bond lengths are 2.74 Å. Si4- is bonded to four equivalent Li1+ and eight equivalent Ag+1.50+ atoms to form a mixture of distorted face and corner-sharing SiLi4Ag8 cuboctahedra.
DOI: 10.17188/1706050
title: Materials Data on Tb6Co2Sn by Materials Project

description: Tb6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.72 Å) and one longer (3.23 Å) Tb–Co bond lengths. There are one shorter (3.10 Å) and one longer (3.36 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.92 Å) and one longer (3.13 Å) Tb–Co bond lengths. There are one shorter (3.24 Å) and one longer (3.66 Å) Tb–Sn bond lengths. In the third Tb site, Tb is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.76 Å) and two longer (2.89 Å) Tb–Co bond lengths. The Tb–Sn bond length is 3.42 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Tb atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Tb atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Tb atoms.
DOI: 10.17188/1706051
title: Materials Data on Sn(PO3)3 by Materials Project

description: Sn(PO3)3 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sn–O bond lengths are 2.45 Å. In the second Sn3+ site, Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sn–O bond lengths are 2.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom.
DOI: 10.17188/1706052
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.89 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.20 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.01 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.13 Å. In the fifth Mg2+ site, Mg2+ is bonded in an L-shaped geometry to two Si4- atoms. There are one shorter (2.62 Å) and one longer (3.00 Å) Mg–Si bond lengths. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.11 Å. In the seventh Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted corner-sharing MgSi5 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.74–3.05 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.16 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. There are one shorter (2.53 Å) and one longer (2.66 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Mg2+ atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom.
DOI: 10.17188/1706053
title: Materials Data on CsV3(SeO6)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: 10.17188/1706054
title: Materials Data on YCrTeO6 by Materials Project

description: YCrTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. All Y–O bond lengths are 2.32 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent YO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Cr–O bond lengths are 2.02 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent YO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Cr5+, and one Te4+ atom.
DOI: 10.17188/1706055
title: Materials Data on VZnP2O7 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: 10.17188/1706056
title: Materials Data on CoPH8C3N3O7 by Materials Project

description: CoC2PH2O7CN3H6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four guanidinium molecules and one CoC2PH2O7 framework. In the CoC2PH2O7 framework, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PHO3 tetrahedra. There are a spread of Co–O bond distances ranging from 2.06–2.14 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C+2.67+ atom.
DOI: 10.17188/1706057
title: Materials Data on Yb2GaNi2 by Materials Project

description: Yb2Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Ga atoms. There are two shorter (2.91 Å) and four longer (2.94 Å) Yb–Ni bond lengths. There are two shorter (3.13 Å) and two longer (3.28 Å) Yb–Ga bond lengths. Ni is bonded in a 10-coordinate geometry to six equivalent Yb, two equivalent Ni, and two equivalent Ga atoms. There are one shorter (2.50 Å) and one longer (2.75 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.47 Å. Ga is bonded to eight equivalent Yb and four equivalent Ni atoms to form a mixture of distorted edge and face-sharing GaYb8Ni4 cuboctahedra.
DOI: 10.17188/1706058
title: Materials Data on Zn3Co by Materials Project

description: Zn3Co is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co is bonded to twelve equivalent Zn atoms to form CoZn12 cuboctahedra that share corners with six equivalent CoZn12 cuboctahedra, corners with twelve equivalent ZnZn8Co4 cuboctahedra, edges with eighteen equivalent ZnZn8Co4 cuboctahedra, faces with eight equivalent CoZn12 cuboctahedra, and faces with twelve equivalent ZnZn8Co4 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.66 Å) Co–Zn bond lengths. Zn is bonded to four equivalent Co and eight equivalent Zn atoms to form distorted ZnZn8Co4 cuboctahedra that share corners with four equivalent CoZn12 cuboctahedra, corners with fourteen equivalent ZnZn8Co4 cuboctahedra, edges with six equivalent CoZn12 cuboctahedra, edges with twelve equivalent ZnZn8Co4 cuboctahedra, faces with four equivalent CoZn12 cuboctahedra, and faces with sixteen equivalent ZnZn8Co4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.73 Å.
DOI: 10.17188/1706059
title: Materials Data on Ce6Mg23C by Materials Project

description: Mg23Ce6C crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.45 Å. All Mg–Ce bond lengths are 3.78 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with twelve MgCe4Mg8 cuboctahedra, edges with two equivalent CCe6 octahedra, and faces with sixteen MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.93 Å. All Mg–Ce bond lengths are 3.73 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with twelve MgCe4Mg8 cuboctahedra, faces with twelve MgCe4Mg8 cuboctahedra, and a faceface with one CCe6 octahedra. All Mg–Mg bond lengths are 3.21 Å. All Mg–Ce bond lengths are 3.47 Å. Ce is bonded in a single-bond geometry to twelve Mg and one C atom. The Ce–C bond length is 2.57 Å. C is bonded to six equivalent Ce atoms to form CCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra and faces with eight equivalent MgCe3Mg9 cuboctahedra.
DOI: 10.17188/1706060
title: Materials Data on LiFeSiO4 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: 10.17188/1706061
title: Materials Data on Sr7Ag3 by Materials Project

description: Sr7Ag3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 3-coordinate geometry to three equivalent Ag atoms. All Sr–Ag bond lengths are 3.27 Å. In the second Sr site, Sr is bonded in a distorted L-shaped geometry to two equivalent Ag atoms. Both Sr–Ag bond lengths are 3.33 Å. In the third Sr site, Sr is bonded in a distorted T-shaped geometry to three equivalent Ag atoms. There are two shorter (3.31 Å) and one longer (3.33 Å) Sr–Ag bond lengths. Ag is bonded in a 6-coordinate geometry to six Sr atoms.
DOI: 10.17188/1706062
title: Materials Data on CrFe(BiO3)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: 10.17188/1706063
title: Materials Data on MgSb by Materials Project

description: MgSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Sb2- atoms to form a mixture of corner and edge-sharing MgSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Sb bond lengths are 2.98 Å. Sb2- is bonded to six equivalent Mg2+ atoms to form a mixture of corner and edge-sharing SbMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1706064
title: Materials Data on BPb3 by Materials Project

description: B(Pb)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four boron molecules and one Pb framework. In the Pb framework, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.18–3.52 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight equivalent Pb atoms.
DOI: 10.17188/1706065
title: Materials Data on ZnBi by Materials Project

description: ZnBi is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Zn is bonded to four equivalent Bi atoms to form distorted corner-sharing ZnBi4 trigonal pyramids. There are three shorter (2.73 Å) and one longer (2.90 Å) Zn–Bi bond lengths. Bi is bonded to four equivalent Zn atoms to form distorted corner-sharing BiZn4 trigonal pyramids.
DOI: 10.17188/1706066
title: Materials Data on Ti2Al3Ni by Materials Project

description: Al3NiTi2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti, three equivalent Ni, and nine equivalent Al atoms. There are one shorter (2.88 Å) and three longer (3.14 Å) Ti–Ti bond lengths. All Ti–Ni bond lengths are 3.00 Å. There are three shorter (2.88 Å) and six longer (2.94 Å) Ti–Al bond lengths. Ni is bonded to six equivalent Ti and six equivalent Al atoms to form distorted NiTi6Al6 cuboctahedra that share corners with twelve equivalent AlTi6Al4Ni2 cuboctahedra, edges with six equivalent NiTi6Al6 cuboctahedra, faces with two equivalent NiTi6Al6 cuboctahedra, and faces with eighteen equivalent AlTi6Al4Ni2 cuboctahedra. All Ni–Al bond lengths are 2.46 Å. Al is bonded to six equivalent Ti, two equivalent Ni, and four equivalent Al atoms to form distorted AlTi6Al4Ni2 cuboctahedra that share corners with four equivalent NiTi6Al6 cuboctahedra, corners with fourteen equivalent AlTi6Al4Ni2 cuboctahedra, edges with six equivalent AlTi6Al4Ni2 cuboctahedra, faces with six equivalent NiTi6Al6 cuboctahedra, and faces with twelve equivalent AlTi6Al4Ni2 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.58 Å) Al–Al bond lengths.