cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678089
title: Materials Data on Ge(SbTe2)2 by Materials Project

description: Ge(SbTe2)2 is Calaverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ge(SbTe2)2 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent TeSb3Te3 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent TeSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ge–Te bond lengths are 3.01 Å. Sb2+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.03 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sb2+ and three equivalent Te2- atoms to form TeSb3Te3 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent TeSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 7°. All Te–Te bond lengths are 3.31 Å. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing TeGe3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1678090
title: Materials Data on Tm(Fe2Ge)2 by Materials Project

description: TmFe4Ge2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to twelve Fe and six equivalent Ge atoms. There are a spread of Tm–Fe bond distances ranging from 3.11–3.30 Å. There are two shorter (2.90 Å) and four longer (2.93 Å) Tm–Ge bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Tm and three equivalent Ge atoms. There are one shorter (2.44 Å) and two longer (2.47 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Tm and three equivalent Ge atoms. All Fe–Ge bond lengths are 2.42 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Tm and six Fe atoms.
DOI: 10.17188/1678091
title: Materials Data on Na4TeH10(SeO8)2 by Materials Project

description: Na4H10Te(SeO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share an edgeedge with one TeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. 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 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.84–2.12 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one H1+, one Te6+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Te6+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.
DOI: 10.17188/1678092
title: Materials Data on Co3OF5 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: 10.17188/1678093
title: Materials Data on AlAgAu2 by Materials Project

description: Au2AgAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Au2AgAl ribbons oriented in the (1, 0, 0) direction. Au is bonded in a linear geometry to one Ag and one Al atom. The Au–Ag bond length is 2.68 Å. The Au–Al bond length is 2.40 Å. Ag is bonded in a linear geometry to two equivalent Au atoms. Al is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1678094
title: Materials Data on WO3 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: 10.17188/1678095
title: Materials Data on CaLa3Si8 by Materials Project

description: CaLa3Si8 is hexagonal omega structure-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ca2+ is bonded to twelve Si1- atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight LaSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four LaSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.24 Å) Ca–Si bond lengths. There are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to twelve Si1- atoms to form a mixture of edge and face-sharing LaSi12 cuboctahedra. There are four shorter (3.18 Å) and eight longer (3.24 Å) La–Si bond lengths. In the second La2+ site, La2+ is bonded to twelve Si1- atoms to form LaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight LaSi12 cuboctahedra, faces with two equivalent CaSi12 cuboctahedra, and faces with six LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.17–3.24 Å. In the third La2+ site, La2+ is bonded to twelve Si1- atoms to form LaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight LaSi12 cuboctahedra, faces with two equivalent CaSi12 cuboctahedra, and faces with six LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.17–3.24 Å. There are six inequivalent Si1- sites. In the first Si1- site, Si1- is bonded in a 9-coordinate geometry to four equivalent Ca2+, two equivalent La2+, and three Si1- atoms. There are one shorter (2.36 Å) and two longer (2.42 Å) Si–Si bond lengths. In the second Si1- site, Si1- is bonded in a 9-coordinate geometry to six La2+ and three Si1- atoms. There are one shorter (2.39 Å) and two longer (2.43 Å) Si–Si bond lengths. In the third Si1- site, Si1- is bonded in a 9-coordinate geometry to two equivalent Ca2+, four equivalent La2+, and three Si1- atoms. The Si–Si bond length is 2.39 Å. In the fourth Si1- site, Si1- is bonded in a 9-coordinate geometry to six La2+ and three Si1- atoms. The Si–Si bond length is 2.39 Å. In the fifth Si1- site, Si1- is bonded in a 9-coordinate geometry to four equivalent Ca2+, two equivalent La2+, and three Si1- atoms. Both Si–Si bond lengths are 2.42 Å. In the sixth Si1- site, Si1- is bonded in a 9-coordinate geometry to six La2+ and three Si1- atoms. Both Si–Si bond lengths are 2.43 Å.
DOI: 10.17188/1678096
title: Materials Data on Li2CrPO4F 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: 10.17188/1678097
title: Materials Data on CsTlO2 by Materials Project

description: CsTlO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.03 Å. Tl3+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. All Tl–O bond lengths are 2.39 Å. O2- is bonded to three equivalent Cs1+ and three equivalent Tl3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCs3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.
DOI: 10.17188/1678098
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 pentagonal pyramids that share a cornercorner with one CeSe6 octahedra, a cornercorner with one CeSe5 trigonal bipyramid, edges with three CeSe6 octahedra, an edgeedge with one CeSe5 trigonal bipyramid, and a faceface with one CeSe6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ce–Se bond distances ranging from 2.82–2.94 Å. In the second Ce4+ site, Ce4+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing CeSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Ce–Se bond distances ranging from 2.69–2.91 Å. In the third Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 octahedra that share corners with two equivalent CeSe6 octahedra, a cornercorner with one CeSe6 pentagonal pyramid, a cornercorner with one CeSe5 trigonal bipyramid, an edgeedge with one CeSe6 octahedra, edges with two equivalent CeSe6 pentagonal pyramids, and an edgeedge with one CeSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–47°. There are a spread of Ce–Se bond distances ranging from 2.72–2.96 Å. In the fourth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form CeSe6 octahedra that share corners with two equivalent CeSe6 octahedra, corners with three equivalent CeSe5 trigonal bipyramids, an edgeedge with one CeSe6 octahedra, an edgeedge with one CeSe6 pentagonal pyramid, and a faceface with one CeSe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–47°. There are a spread of Ce–Se bond distances ranging from 2.73–2.99 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a T-shaped geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted see-saw-like geometry to four Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms.
DOI: 10.17188/1678099
title: Materials Data on DyPRu2C by Materials Project

description: DyRu2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to four equivalent C4- and three equivalent P3- atoms. All Dy–C bond lengths are 2.63 Å. There are one shorter (3.05 Å) and two longer (3.12 Å) Dy–P bond lengths. Ru2+ is bonded in a distorted single-bond geometry to one C4- and three equivalent P3- atoms. The Ru–C bond length is 1.86 Å. There are one shorter (2.42 Å) and two longer (2.46 Å) Ru–P bond lengths. C4- is bonded to four equivalent Dy3+ and two equivalent Ru2+ atoms to form a mixture of edge and corner-sharing CDy4Ru2 octahedra. The corner-sharing octahedral tilt angles are 21°. P3- is bonded in a 9-coordinate geometry to three equivalent Dy3+ and six equivalent Ru2+ atoms.
DOI: 10.17188/1678100
title: Materials Data on Li2V(CO3)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: 10.17188/1678102
title: Materials Data on AgRu2N3 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: 10.17188/1678103
title: Materials Data on Sr4Zr3TiO12 by Materials Project

description: Sr4Zr3TiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.98 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are four shorter (2.10 Å) and two longer (2.17 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are two shorter (2.09 Å) and four longer (2.14 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Zr4+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Zr4+, and one Ti4+ atom.
DOI: 10.17188/1678105
title: Materials Data on V2CoO6 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: 10.17188/1678106
title: Materials Data on Pr2(MoO4)3 by Materials Project

description: Pr2Mo3O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.59 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.84 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom.
DOI: 10.17188/1678107
title: Materials Data on LiCr2(PO3)5 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: 10.17188/1678108
title: Materials Data on La3Pt2 by Materials Project

description: La3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in an octahedral geometry to six equivalent Pt atoms. All La–Pt bond lengths are 3.15 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (3.04 Å) and three longer (3.25 Å) La–Pt bond lengths. In the third La site, La is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of La–Pt bond distances ranging from 2.99–3.48 Å. Pt is bonded in a 8-coordinate geometry to eight La atoms.
DOI: 10.17188/1678109
title: Materials Data on Na2Mn(SO4)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: 10.17188/1678110
title: Materials Data on Sm2Fe2Se2O3 by Materials Project

description: Sm2Fe2Se2O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Sm–Se bond lengths are 3.32 Å. All Sm–O bond lengths are 2.32 Å. Fe2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Fe–Se bond lengths are 2.77 Å. Both Fe–O bond lengths are 2.03 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Sm3+ and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe2+ atoms.
DOI: 10.17188/1678112
title: Materials Data on Nd2(N4O9)3 by Materials Project

description: Nd2(N4O9)3 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.73 Å. There are three inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.90 Å. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. In the third N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two N4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one N4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N4+ atom.
DOI: 10.17188/1678113
title: Materials Data on MnH14C3NCl3O2 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: 10.17188/1678114
title: Materials Data on FeWCl5 by Materials Project

description: WFeCl5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two WFeCl5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with three FeCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.38–2.54 Å. In the second W2+ site, W2+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with three FeCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.37–2.54 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with two equivalent FeCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.42–2.53 Å. In the second Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with two equivalent FeCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.40–2.54 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one W2+ and two Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one W2+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one W2+ and one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one W2+ and two Fe3+ atoms.
DOI: 10.17188/1678115
title: Materials Data on Ti2Cu by Materials Project

description: Ti2Cu crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Ti–Cu bond lengths are 2.50 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Cu atoms. Both Ti–Cu bond lengths are 2.67 Å. Cu is bonded in a 12-coordinate geometry to six Ti atoms.