cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680312
title: Materials Data on Yb3Zn17 by Materials Project

description: Yb3Zn17 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Yb is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Yb–Zn bond distances ranging from 3.00–3.29 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Yb and six Zn atoms. There are three shorter (2.68 Å) and three longer (2.70 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Yb and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.70–2.76 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Yb and six Zn atoms. There are one shorter (2.60 Å) and one longer (2.79 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Yb and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.02 Å. In the fifth Zn site, Zn is bonded to three equivalent Yb and nine Zn atoms to form a mixture of edge and face-sharing ZnYb3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.72 Å. In the sixth Zn site, Zn is bonded to two equivalent Yb and ten Zn atoms to form distorted ZnYb2Zn10 cuboctahedra that share corners with four equivalent ZnYb2Zn10 cuboctahedra, an edgeedge with one ZnYb2Zn10 cuboctahedra, and faces with six equivalent ZnYb3Zn9 cuboctahedra.
DOI: 10.17188/1680313
title: Materials Data on TiCrP2 by Materials Project

description: TiCrP2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent P3- atoms to form TiP6 octahedra that share corners with twelve equivalent CrP6 octahedra, edges with six equivalent TiP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–P bond lengths are 2.51 Å. Cr2+ is bonded to six equivalent P3- atoms to form CrP6 octahedra that share corners with twelve equivalent TiP6 octahedra, edges with six equivalent CrP6 octahedra, and faces with two equivalent TiP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–P bond lengths are 2.40 Å. P3- is bonded to three equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing PTi3Cr3 pentagonal pyramids.
DOI: 10.17188/1680314
title: Materials Data on Nd5Cu5O13 by Materials Project

description: Nd5Cu5O13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight CuO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.74–2.85 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.96 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.51–2.76 Å. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cu–O bond distances ranging from 1.89–2.25 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cu–O bond distances ranging from 1.90–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Nd3+ and two equivalent Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded to four Nd3+ and two equivalent Cu+2.20+ atoms to form distorted corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1680315
title: Materials Data on CaMnFeBiO6 by Materials Project

description: CaMnFeBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.69 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Fe–O bond distances ranging from 2.01–2.04 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mn4+, one Fe3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mn4+, one Fe3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mn4+, one Fe3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mn4+, one Fe3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Mn4+, one Fe3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mn4+, one Fe3+, and one Bi3+ atom.
DOI: 10.17188/1680316
title: Materials Data on Cr6BC3 by Materials Project

description: Cr6BC3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to one B3- and four C4- atoms. The Cr–B bond length is 2.37 Å. There are two shorter (1.98 Å) and two longer (2.16 Å) Cr–C bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to two equivalent B3- and three C4- atoms. Both Cr–B bond lengths are 2.20 Å. There are two shorter (1.99 Å) and one longer (2.41 Å) Cr–C bond lengths. In the third Cr+2.50+ site, Cr+2.50+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) Cr–C bond length. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded to two equivalent B3- and two equivalent C4- atoms to form distorted corner-sharing CrB2C2 tetrahedra. Both Cr–B bond lengths are 2.06 Å. Both Cr–C bond lengths are 1.94 Å. B3- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.50+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. In the second C4- site, C4- is bonded in a 2-coordinate geometry to eight Cr+2.50+ atoms.
DOI: 10.17188/1680317
title: Materials Data on Li(TmGe2)2 by Materials Project

description: Li(TmGe2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Tm and five Ge atoms. There are two shorter (3.06 Å) and two longer (3.14 Å) Li–Tm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.35–2.48 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.96–3.18 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to four equivalent Li and ten Ge atoms. There are a spread of Tm–Ge bond distances ranging from 3.04–3.39 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li and four Tm atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li and four Tm atoms. In the third Ge site, Ge is bonded in a distorted single-bond geometry to one Li, six Tm, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Tm and two equivalent Ge atoms.
DOI: 10.17188/1680318
title: Materials Data on K2CaZrH16(CO3)8 by Materials Project

description: K2CaZrH16(CO3)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.86 Å) and four longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (2.89 Å) K–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.55 Å) Ca–O bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.25 Å) Zr–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Zr4+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C3+ atom.
DOI: 10.17188/1680320
title: Materials Data on CsLu(TaBr3)6 by Materials Project

description: CsLu(TaBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.07 Å) and six longer (4.14 Å) Cs–Br bond lengths. Lu is bonded in an octahedral geometry to six equivalent Br atoms. All Lu–Br bond lengths are 2.81 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–3.02 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs, one Lu, and one Ta atom. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.
DOI: 10.17188/1680321
title: Materials Data on MgH12SO10 by Materials Project

description: Mg(H2O)6MgH12(SO7)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four magnesium;hexahydrate molecules and four MgH12(SO7)2 ribbons oriented in the (0, 1, 0) direction. In each MgH12(SO7)2 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1680322
title: Materials Data on CeMgCu by Materials Project

description: MgCeCu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to six equivalent Ce and four Cu atoms. There are two shorter (3.35 Å) and four longer (3.50 Å) Mg–Ce bond lengths. There are two shorter (2.77 Å) and two longer (2.99 Å) Mg–Cu bond lengths. Ce is bonded in a 5-coordinate geometry to six equivalent Mg and five Cu atoms. There are four shorter (3.10 Å) and one longer (3.23 Å) Ce–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ce atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ce atoms.
DOI: 10.17188/1680323
title: Materials Data on K2VH2OF5 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: 10.17188/1680324
title: Materials Data on TaNbRe2 by Materials Project

description: TaNbRe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Ta–Re bond lengths are 2.78 Å. Nb is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Nb–Re bond lengths are 2.78 Å. Re is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Nb atoms.
DOI: 10.17188/1680325
title: Materials Data on TmSnPt2 by Materials Project

description: TmPt2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to six equivalent Pt and six equivalent Sn atoms. All Tm–Pt bond lengths are 2.84 Å. All Tm–Sn bond lengths are 3.46 Å. Pt is bonded in a 8-coordinate geometry to three equivalent Tm, one Pt, and four equivalent Sn atoms. The Pt–Pt bond length is 2.71 Å. There are one shorter (2.87 Å) and three longer (3.05 Å) Pt–Sn bond lengths. Sn is bonded in a 2-coordinate geometry to six equivalent Tm and eight equivalent Pt atoms.
DOI: 10.17188/1680327
title: Materials Data on LiCoPO4 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: 10.17188/1680328
title: Materials Data on Na2FeCSO7 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: 10.17188/1680329
title: Materials Data on Li2VF6 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: 10.17188/1680332
title: Materials Data on TaGaN2 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: 10.17188/1680333
title: Materials Data on U2O5F8 by Materials Project

description: (UOF4)4(O2)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four trioxidane molecules and two UOF4 ribbons oriented in the (0, 0, 1) direction. In each UOF4 ribbon, there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to two equivalent O and three F atoms. Both U–O bond lengths are 1.79 Å. There are a spread of U–F bond distances ranging from 2.08–2.35 Å. In the second U site, U is bonded in a distorted pentagonal bipyramidal geometry to seven F atoms. There are a spread of U–F bond distances ranging from 2.01–2.31 Å. O is bonded in a single-bond geometry to one U atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two U atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two U atoms. In the third F site, F is bonded in a single-bond geometry to one U atom. In the fourth F site, F is bonded in a single-bond geometry to one U atom. In the fifth F site, F is bonded in a single-bond geometry to one U atom. In the sixth F site, F is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1680334
title: Materials Data on Y10(SiGe)3 by Materials Project

description: Y10(GeSi)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent Si atoms. All Y–Ge bond lengths are 3.08 Å. All Y–Si bond lengths are 3.06 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ge and two equivalent Si atoms. There are two shorter (2.93 Å) and one longer (3.08 Å) Y–Ge bond lengths. Both Y–Si bond lengths are 3.45 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to two equivalent Ge and three equivalent Si atoms. Both Y–Ge bond lengths are 3.45 Å. There are two shorter (2.93 Å) and one longer (3.09 Å) Y–Si bond lengths. Ge is bonded in a 9-coordinate geometry to nine Y atoms. Si is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1680335
title: Materials Data on Pr4C2Br5 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: 10.17188/1680336
title: Materials Data on Sm(ClO)3 by Materials Project

description: SmOCl3O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two SmOCl3 sheets oriented in the (0, 0, 1) direction. In each SmOCl3 sheet, Sm is bonded in a 7-coordinate geometry to two equivalent O and five Cl atoms. There are one shorter (2.34 Å) and one longer (2.46 Å) Sm–O bond lengths. There are a spread of Sm–Cl bond distances ranging from 2.61–2.86 Å. O is bonded in a linear geometry to two equivalent Sm atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sm atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Sm atom.
DOI: 10.17188/1680338
title: Materials Data on Li2VP2HO8 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: 10.17188/1680340
title: Materials Data on HfTi3 by Materials Project

description: HfTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Ti atoms to form HfTi12 cuboctahedra that share corners with six equivalent HfTi12 cuboctahedra, corners with twelve TiHf4Ti8 cuboctahedra, edges with eighteen TiHf4Ti8 cuboctahedra, faces with eight equivalent HfTi12 cuboctahedra, and faces with twelve TiHf4Ti8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.01 Å) Hf–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Hf and eight Ti atoms to form distorted TiHf4Ti8 cuboctahedra that share corners with four equivalent HfTi12 cuboctahedra, corners with fourteen TiHf4Ti8 cuboctahedra, edges with six equivalent HfTi12 cuboctahedra, edges with twelve TiHf4Ti8 cuboctahedra, faces with four equivalent HfTi12 cuboctahedra, and faces with sixteen TiHf4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.91–3.11 Å. In the second Ti site, Ti is bonded to four equivalent Hf and eight equivalent Ti atoms to form distorted TiHf4Ti8 cuboctahedra that share corners with four equivalent HfTi12 cuboctahedra, corners with fourteen TiHf4Ti8 cuboctahedra, edges with six equivalent HfTi12 cuboctahedra, edges with twelve equivalent TiHf4Ti8 cuboctahedra, faces with four equivalent HfTi12 cuboctahedra, and faces with sixteen TiHf4Ti8 cuboctahedra.