cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701607
title: Materials Data on LiFe2F5 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: 10.17188/1701608
title: Materials Data on KRb2GdCl6 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: 10.17188/1701609
title: Materials Data on Na2VCSO7 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: 10.17188/1701610
title: Materials Data on RbVN2 by Materials Project

description: RbVN2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to eight equivalent N3- atoms. There are four shorter (3.22 Å) and four longer (3.45 Å) Rb–N bond lengths. V5+ is bonded to four equivalent N3- atoms to form corner-sharing VN4 tetrahedra. All V–N bond lengths are 1.81 Å. N3- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent V5+ atoms.
DOI: 10.17188/1701611
title: Materials Data on RbNbV2O8 by Materials Project

description: RbNbV2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.45 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–31°. There are a spread of V–O bond distances ranging from 1.65–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Nb5+, and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Nb5+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Nb5+, and one V5+ atom.
DOI: 10.17188/1701612
title: Materials Data on PrPbAu2 by Materials Project

description: PrAu2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a distorted body-centered cubic geometry to eight equivalent Au and six equivalent Pb atoms. All Pr–Au bond lengths are 3.17 Å. All Pr–Pb bond lengths are 3.66 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Pb atoms. All Au–Pb bond lengths are 3.17 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Pr and eight equivalent Au atoms.
DOI: 10.17188/1701614
title: Materials Data on MnAlFe2 by Materials Project

description: Fe2MnAl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to ten Fe and four equivalent Al atoms. There are four shorter (2.52 Å) and six longer (2.91 Å) Mn–Fe bond lengths. All Mn–Al bond lengths are 2.52 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to six equivalent Mn, four equivalent Fe, and four equivalent Al atoms. All Fe–Fe bond lengths are 2.52 Å. All Fe–Al bond lengths are 2.52 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Fe, and six equivalent Al atoms. All Fe–Al bond lengths are 2.91 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Mn and ten Fe atoms.
DOI: 10.17188/1701615
title: Materials Data on TaVO5 by Materials Project

description: TaVO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom.
DOI: 10.17188/1701617
title: Materials Data on YbCuSb2 by Materials Project

description: YbCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.21 Å) and four longer (3.36 Å) Yb–Sb bond lengths. Cu1+ is bonded to four equivalent Sb2- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.65 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.11 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1701618
title: Materials Data on Li9Mn7O16 by Materials Project

description: Li9Mn7O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Mn+3.29+ and four O2- atoms. The Li–Mn bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Mn+3.29+ and six O2- atoms. Both Li–Mn bond lengths are 2.22 Å. There are a spread of Li–O bond distances ranging from 2.01–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Mn+3.29+ and six O2- atoms. There are one shorter (2.21 Å) and one longer (2.23 Å) Li–Mn bond lengths. There are a spread of Li–O bond distances ranging from 1.99–2.56 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Mn+3.29+ and six O2- atoms. There are one shorter (2.20 Å) and one longer (2.23 Å) Li–Mn bond lengths. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.27 Å) Li–O bond lengths. There are four inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded in a distorted square co-planar geometry to two equivalent Li1+ and four O2- atoms. There is two shorter (1.95 Å) and two longer (2.00 Å) Mn–O bond length. In the second Mn+3.29+ site, Mn+3.29+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.42 Å. In the third Mn+3.29+ site, Mn+3.29+ is bonded to two Li1+ and six O2- atoms to form a mixture of distorted corner and edge-sharing MnLi2O6 hexagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.99–2.40 Å. In the fourth Mn+3.29+ site, Mn+3.29+ is bonded to two Li1+ and six O2- atoms to form a mixture of distorted corner and edge-sharing MnLi2O6 hexagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Mn+3.29+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Mn+3.29+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Mn+3.29+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Mn+3.29+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Mn+3.29+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Mn+3.29+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Mn+3.29+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and two Mn+3.29+ atoms.
DOI: 10.17188/1701619
title: Materials Data on KCrH18N6(ClO2)4 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: 10.17188/1701620
title: Materials Data on CaAl2Si2HO9 by Materials Project

description: (CaAl2Si2O9)2H2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four hydrogen molecules and one CaAl2Si2O9 framework. In the CaAl2Si2O9 framework, Ca is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.39 Å) and one longer (2.50 Å) Ca–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom.
DOI: 10.17188/1701621
title: Materials Data on NaPdN 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: 10.17188/1701622
title: Materials Data on Nd2Ge(BO4)2 by Materials Project

description: Nd2Ge(BO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.62 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one B3+, and one Ge4+ atom.
DOI: 10.17188/1701623
title: Materials Data on SiSnN2 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: 10.17188/1701625
title: Materials Data on NaCaMgAl(SiO3)4 by Materials Project

description: NaCaMgAl(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.82 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.08 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms.
DOI: 10.17188/1701626
title: Materials Data on Gd(NO5)3 by Materials Project

description: GdN3O11(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two GdN3O11 clusters. In each GdN3O11 cluster, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.74 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the fourth O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the fifth O site, O is bonded in an L-shaped geometry to one Gd and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a water-like geometry to one Gd and one N atom. In the eighth O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Gd and one N atom.
DOI: 10.17188/1701627
title: Materials Data on Be2Tl2Co(O3F4)2 by Materials Project

description: Be2CoTl2(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be is bonded to four F atoms to form BeF4 tetrahedra that share corners with four equivalent TlOF4 trigonal bipyramids. There are a spread of Be–F bond distances ranging from 1.55–1.60 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent TlOF4 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.80–1.91 Å. Tl is bonded to one O and four F atoms to form TlOF4 trigonal bipyramids that share a cornercorner with one CoO6 octahedra and corners with four equivalent BeF4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Tl–O bond length is 2.07 Å. There are a spread of Tl–F bond distances ranging from 2.17–2.31 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Co and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Co and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one Tl atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Be and one Tl atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Be and one Tl atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Be and one Tl atom. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Be and one Tl atom.
DOI: 10.17188/1701628
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: 10.17188/1701629
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent FeF6 octahedra, edges with three equivalent FeF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Li–F bond distances ranging from 2.00–2.04 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent FeF6 octahedra, edges with three equivalent FeF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Li–F bond distances ranging from 2.00–2.03 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra, corners with six equivalent FeF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–F bond distances ranging from 2.10–2.15 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra, corners with six equivalent FeF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–F bond distances ranging from 2.09–2.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms.
DOI: 10.17188/1701630
title: Materials Data on TiZn2Pd by Materials Project

description: TiPdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to six equivalent Pd and eight equivalent Zn atoms. All Ti–Pd bond lengths are 3.09 Å. All Ti–Zn bond lengths are 2.68 Å. Pd is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Zn atoms. All Pd–Zn bond lengths are 2.68 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Pd atoms.