cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701210
title: Materials Data on Sr14(SnAs4)3 by Materials Project

description: Sr14(SnAs4)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Sr–As bond distances ranging from 3.14–3.59 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Sr–As bond distances ranging from 3.12–3.61 Å. In the third Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of Sr–As bond distances ranging from 3.10–3.57 Å. In the fourth Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are a spread of Sr–As bond distances ranging from 3.19–3.50 Å. In the fifth Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are three shorter (3.27 Å) and three longer (3.34 Å) Sr–As bond lengths. In the sixth Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are three shorter (3.15 Å) and three longer (3.51 Å) Sr–As bond lengths. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.69 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.66 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.81 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to seven Sr2+ and one Sn+2.67+ atom. In the second As3- site, As3- is bonded to six Sr2+ and one Sn+2.67+ atom to form a mixture of distorted corner and edge-sharing AsSr6Sn pentagonal bipyramids. In the third As3- site, As3- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to seven Sr2+ and one Sn+2.67+ atom.
DOI: 10.17188/1701211
title: Materials Data on Pr3OsBr3 by Materials Project

description: Pr3OsBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent Os and four equivalent Br atoms to form a mixture of edge and corner-sharing PrOs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. Both Pr–Os bond lengths are 2.86 Å. There are two shorter (3.12 Å) and two longer (3.25 Å) Pr–Br bond lengths. Os is bonded to six equivalent Pr atoms to form edge-sharing OsPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.
DOI: 10.17188/1701212
title: Materials Data on Cs2NiH12(SO7)2 by Materials Project

description: Cs2NiH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Cs–H bond length is 3.21 Å. There are a spread of Cs–O bond distances ranging from 3.06–3.44 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.04 Å) Ni–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.72 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.
DOI: 10.17188/1701213
title: Materials Data on TmWO5 by Materials Project

description: TmWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tm–O bond distances ranging from 2.26–2.42 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.21 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Tm and one W atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Tm and one W atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Tm and one W atom. In the fourth O site, O is bonded in a linear geometry to one Tm and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Tm and one W atom.
DOI: 10.17188/1701214
title: Materials Data on LiCuOF by Materials Project

description: LiCuOF crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with six equivalent LiO2F4 octahedra, edges with four equivalent LiO2F4 octahedra, and edges with eight equivalent CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.48 Å) and one longer (2.51 Å) Li–O bond lengths. All Li–F bond lengths are 1.98 Å. Cu2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with six equivalent CuO4F2 octahedra, edges with four equivalent CuO4F2 octahedra, and edges with eight equivalent LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.98 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Cu–F bond lengths. O2- is bonded to two equivalent Li1+ and four equivalent Cu2+ atoms to form OLi2Cu4 octahedra that share corners with six equivalent OLi2Cu4 octahedra, edges with four equivalent OLi2Cu4 octahedra, and edges with eight equivalent FLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent Li1+ and two equivalent Cu2+ atoms to form FLi4Cu2 octahedra that share corners with six equivalent FLi4Cu2 octahedra, edges with four equivalent FLi4Cu2 octahedra, and edges with eight equivalent OLi2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1701216
title: Materials Data on Lu(Fe5Mo)2 by Materials Project

description: Lu(MoFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Lu–Mo bond lengths are 3.05 Å. There are a spread of Lu–Fe bond distances ranging from 3.00–3.24 Å. Mo is bonded in a 10-coordinate geometry to one Lu, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.46 Å. There are a spread of Mo–Fe bond distances ranging from 2.60–2.93 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeLu2Fe8Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Lu, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeLu2Fe8Mo2 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Mo, and eight Fe atoms. Both Fe–Fe bond lengths are 2.67 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Lu, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.43 Å.
DOI: 10.17188/1701217
title: Materials Data on GaSb 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: 10.17188/1701218
title: Materials Data on Ca2AlH10BrO8 by Materials Project

description: Ca2Al(H5O4)2Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrobromic acid molecule and one Ca2Al(H5O4)2 sheet oriented in the (0, 0, 1) direction. In the Ca2Al(H5O4)2 sheet, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.53 Å. Al3+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Al–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1701219
title: Materials Data on Li2CoP2O7 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: 10.6084/m9.figshare.13370612
title: S3. Survey of geoscience studies employing PCA, NMDS or DCA

description: Survey of studies in geoscience journals where PCA, NMDS or DCA were employed, including information on dataset dimensions, types of data, preprocessing, software used, and data handling established individually based on the article text. Data handling was scored as follows: 0 - No data<br>1 - Data in the article text or supplement (not machine-readable)<br>2 - Database or spreadsheet data (machine readable)<br>3 - Like 2, but no dead cells<br>4 - Data repository<br><br>Author names and DOIs have been removed from the table and are given in a separate file ("Names and DOIs").
DOI: 10.17188/1701220
title: Materials Data on LuInPt2 by Materials Project

description: LuPt2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Lu–Pt bond lengths are 2.91 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Lu3+ and four equivalent In1+ atoms. All Pt–In bond lengths are 2.91 Å. In1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.6084/m9.figshare.13370612.v1
title: S3. Survey of geoscience studies employing PCA, NMDS or DCA

description: Survey of studies in geoscience journals where PCA, NMDS or DCA were employed, including information on dataset dimensions, types of data, preprocessing, software used, and data handling established individually based on the article text. Data handling was scored as follows: 0 - No data<br>1 - Data in the article text or supplement (not machine-readable)<br>2 - Database or spreadsheet data (machine readable)<br>3 - Like 2, but no dead cells<br>4 - Data repository<br><br>Author names and DOIs have been removed from the table and are given in a separate file ("Names and DOIs").
DOI: 10.17188/1701221
title: Materials Data on Tb(AlAu)2 by Materials Project

description: TbAu2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.33 Å) and four longer (3.40 Å) Tb–Au bond lengths. There are four shorter (3.32 Å) and four longer (3.43 Å) Tb–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Tb and four equivalent Al atoms to form distorted AuTb4Al4 tetrahedra that share corners with twelve equivalent AlTb4Au4 tetrahedra, edges with two equivalent AlTb4Au4 tetrahedra, edges with four equivalent AuTb4Al4 tetrahedra, and faces with four equivalent AuTb4Al4 tetrahedra. All Au–Al bond lengths are 2.58 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Tb and five Al atoms. There are one shorter (2.49 Å) and four longer (2.59 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Tb and four equivalent Au atoms to form AlTb4Au4 tetrahedra that share corners with twelve equivalent AuTb4Al4 tetrahedra, edges with two equivalent AuTb4Al4 tetrahedra, edges with four equivalent AlTb4Au4 tetrahedra, and faces with four equivalent AlTb4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Tb and five Au atoms.
DOI: 10.17188/1701222
title: Materials Data on BaBrCl by Materials Project

description: BaBrCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Ba–Br bond lengths are 3.30 Å. All Ba–Cl bond lengths are 3.30 Å. Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with twelve equivalent BrBa4 tetrahedra, and edges with six equivalent ClBa4 tetrahedra. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent BrBa4 tetrahedra, corners with twelve equivalent ClBa4 tetrahedra, and edges with six equivalent BrBa4 tetrahedra.
DOI: 10.6084/m9.figshare.13489212
title: S1. Results of query for geoscience articles mentioning ordination analyses

description: Results of a query carried our through Publish or Perish software v7 (Harzing, 2019) looking for the following keywords: “principal component analysis”, “PCA”, “non-metric multidimensional scaling”, “NMDS”, “detrended correspondence analysis”, “DCA”, and “ordination”
DOI: 10.6084/m9.figshare.13489212.v1
title: S1. Results of query for geoscience articles mentioning ordination analyses

description: Results of a query carried our through Publish or Perish software v7 (Harzing, 2019) looking for the following keywords: “principal component analysis”, “PCA”, “non-metric multidimensional scaling”, “NMDS”, “detrended correspondence analysis”, “DCA”, and “ordination”
DOI: 10.17188/1701225
title: Materials Data on Li3V2(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: 10.17188/1701226
title: Materials Data on ZrNiAs by Materials Project

description: ZrNiAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent ZrAs5 trigonal bipyramids, edges with six equivalent NiAs4 tetrahedra, and edges with six equivalent ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.78–2.81 Å. Ni1+ is bonded to four equivalent As3- atoms to form NiAs4 tetrahedra that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent ZrAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and edges with six equivalent ZrAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.38–2.49 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1701227
title: Materials Data on SrCa3 by Materials Project

description: SrCa3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Ca atoms to form SrCa12 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with eight equivalent CaSr4Ca8 cuboctahedra, edges with eight equivalent SrCa12 cuboctahedra, edges with sixteen equivalent CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with fourteen CaSr4Ca8 cuboctahedra. There are eight shorter (3.98 Å) and four longer (4.01 Å) Sr–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with twelve equivalent CaSr4Ca8 cuboctahedra, edges with eight equivalent SrCa12 cuboctahedra, edges with sixteen CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with fourteen CaSr4Ca8 cuboctahedra. There are four shorter (3.98 Å) and four longer (4.01 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Sr and eight equivalent Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent CaSr4Ca8 cuboctahedra, corners with eight equivalent SrCa12 cuboctahedra, edges with twenty-four CaSr4Ca8 cuboctahedra, faces with six equivalent SrCa12 cuboctahedra, and faces with twelve CaSr4Ca8 cuboctahedra.
DOI: 10.17188/1701228
title: Materials Data on Na2Zn(SO6)2 by Materials Project

description: Na2Zn(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.84 Å. Zn is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.01 Å) and two longer (2.06 Å) Zn–O bond lengths. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na, one S, and one O atom. The O–O bond length is 1.85 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two O atoms. The O–O bond length is 1.31 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one O atom.
DOI: 10.17188/1701229
title: Materials Data on Li2V2CrO6 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: 10.17188/1701230
title: Materials Data on TbTa3 by Materials Project

description: TbTa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are eight shorter (2.98 Å) and six longer (3.44 Å) Tb–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Tb and four equivalent Ta atoms to form a mixture of distorted face, edge, and corner-sharing TaTb4Ta4 tetrahedra. All Ta–Ta bond lengths are 2.98 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Tb and eight equivalent Ta atoms.
DOI: 10.17188/1701231
title: Materials Data on In3GaTe4 by Materials Project

description: In3GaTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent In+1.67+ sites. In the first In+1.67+ site, In+1.67+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.57 Å) and four longer (3.69 Å) In–Te bond lengths. In the second In+1.67+ site, In+1.67+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share edges with two equivalent GaTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share edges with two equivalent InTe4 tetrahedra. All Ga–Te bond lengths are 2.69 Å. Te2- is bonded in a 2-coordinate geometry to five In+1.67+ and one Ga3+ atom.
DOI: 10.17188/1701232
title: Materials Data on TiCuNi2 by Materials Project

description: TiNi2Cu crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight equivalent Ni and two equivalent Cu atoms. All Ti–Ni bond lengths are 2.54 Å. Both Ti–Cu bond lengths are 2.73 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Cu atoms. All Ni–Cu bond lengths are 2.51 Å. Cu is bonded in a distorted q6 geometry to two equivalent Ti and eight equivalent Ni atoms.