cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676600
title: Materials Data on CsPdF3 by Materials Project

description: CsPdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent PdF6 octahedra. All Cs–F bond lengths are 3.12 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.21 Å. F1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing FCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1676601
title: Materials Data on Nb4AgS8 by Materials Project

description: Nb2AgS4(NbS2)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Nb2AgS4 sheets oriented in the (0, 0, 1) direction and six NbS2 sheets oriented in the (0, 0, 1) direction. In each Nb2AgS4 sheet, there are two inequivalent Nb+3.75+ sites. In the first Nb+3.75+ site, Nb+3.75+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.75+ site, Nb+3.75+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.51 Å) Nb–S bond lengths. Ag1+ is bonded in a 1-coordinate geometry to four S2- atoms. There are one shorter (2.46 Å) and three longer (2.75 Å) Ag–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Nb+3.75+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.75+ and three equivalent Ag1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.75+ atoms. In each NbS2 sheet, Nb+3.75+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.50 Å) and three longer (2.51 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.75+ atoms.
DOI: 10.17188/1676602
title: Materials Data on Li2O2 by Materials Project

description: Li2O2 is Tetraauricupride structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.19 Å) and four longer (2.21 Å) Li–O bond lengths. O is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1676603
title: Materials Data on ReBiO5 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: 10.17188/1676605
title: Materials Data on EuVO4 by Materials Project

description: EuVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.48 Å) Eu–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one V5+ atom.
DOI: 10.17188/1676606
title: Materials Data on K2PrAgF6 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: 10.17188/1676608
title: Materials Data on K3YN2 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: 10.17188/1676609
title: Materials Data on Ti3V2Co(PO4)6 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: 10.17188/1676611
title: Materials Data on CeYFe4 by Materials Project

description: CeYFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Fe atoms. All Ce–Y bond lengths are 3.16 Å. All Ce–Fe bond lengths are 3.03 Å. Y is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Fe atoms. All Y–Fe bond lengths are 3.03 Å. Fe is bonded to three equivalent Ce, three equivalent Y, and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeCe3Y3Fe6 cuboctahedra. There are three shorter (2.57 Å) and three longer (2.59 Å) Fe–Fe bond lengths.
DOI: 10.17188/1676612
title: Materials Data on CaVSiO5 by Materials Project

description: CaVSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.63 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of V–O bond distances ranging from 1.85–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V4+, and one Si4+ atom.
DOI: 10.17188/1676613
title: Materials Data on Pr4Ir by Materials Project

description: Pr4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Pr4Ir clusters. Pr is bonded in a single-bond geometry to one Ir atom. The Pr–Ir bond length is 2.71 Å. Ir is bonded in a tetrahedral geometry to four equivalent Pr atoms.
DOI: 10.17188/1676614
title: Materials Data on Li2Mn2(PO4)3 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: 10.17188/1676615
title: Materials Data on FeOF 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: 10.17188/1676616
title: Materials Data on HfV2 by Materials Project

description: HfV2 is Cubic Laves structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve V atoms. There are two shorter (3.15 Å) and two longer (3.19 Å) Hf–Hf bond lengths. There are a spread of Hf–V bond distances ranging from 3.01–3.06 Å. There are two inequivalent V sites. In the first V site, V is bonded to six equivalent Hf and six V atoms to form a mixture of edge, face, and corner-sharing VHf6V6 cuboctahedra. There are four shorter (2.58 Å) and two longer (2.63 Å) V–V bond lengths. In the second V site, V is bonded to six equivalent Hf and six V atoms to form a mixture of edge, face, and corner-sharing VHf6V6 cuboctahedra. Both V–V bond lengths are 2.56 Å.
DOI: 10.17188/1676618
title: Materials Data on ZrRu3 by Materials Project

description: ZrRu3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Ru atoms to form a mixture of face and corner-sharing ZrRu12 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.86 Å) Zr–Ru bond lengths. Ru is bonded in a distorted see-saw-like geometry to four equivalent Zr atoms.
DOI: 10.17188/1676619
title: Materials Data on RbCoCuF6 by Materials Project

description: RbCoCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent CoF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are five shorter (3.10 Å) and one longer (3.17 Å) Rb–F bond lengths. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There is four shorter (1.93 Å) and two longer (1.98 Å) Co–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There is two shorter (1.96 Å) and four longer (2.03 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Co3+, and one Cu2+ atom.
DOI: 10.17188/1676620
title: Materials Data on Nd6Fe13Pb by Materials Project

description: Nd6Fe13Pb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Pb atom. There are a spread of Nd–Fe bond distances ranging from 3.03–3.27 Å. The Nd–Pb bond length is 3.43 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Pb atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.34 Å. Both Nd–Pb bond lengths are 3.40 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted corner and face-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeNd2Fe10 cuboctahedra and faces with twelve FeNd5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of corner and face-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Pb is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1676621
title: Materials Data on Ti(ZnN)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: 10.17188/1676622
title: Materials Data on CsMg6Zn by Materials Project

description: CsMg6Zn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Mg and two equivalent Zn atoms. There are a spread of Cs–Mg bond distances ranging from 3.73–4.19 Å. There are one shorter (3.72 Å) and one longer (3.73 Å) Cs–Zn bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, five Mg, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.23 Å. The Mg–Zn bond length is 2.80 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to two equivalent Cs and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.28 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, four Mg, and two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.82 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.
DOI: 10.17188/1676623
title: Materials Data on Li4Mn3Co2Sb3O16 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: 10.17188/1676625
title: Materials Data on NbCr3(CuS4)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: 10.17188/1676626
title: Materials Data on Cr2NiN2 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: 10.17188/1676627
title: Materials Data on Al4InAgTe8 by Materials Project

description: AgInAl4Te8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with eight AlTe4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.82 Å) Ag–Te bond lengths. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with eight AlTe4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.88 Å) In–Te bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four equivalent AlTe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.71 Å) Al–Te bond lengths. In the second Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four equivalent AlTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.73 Å) Al–Te bond lengths. In the third Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.61–2.71 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms.
DOI: 10.17188/1676628
title: Materials Data on ScH11(BrO3)2 by Materials Project

description: ScH11O6(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and one ScH11O6 cluster. In the ScH11O6 cluster, Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.23 Å. There are eleven 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. 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. In the seventh 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 eighth 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 ninth 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 tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms.
DOI: 10.17188/1676629
title: Materials Data on K3CrF6 by Materials Project

description: K3CrF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent CrF6 octahedra. All K–F bond lengths are 3.16 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.51 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.95 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Cr3+ atom.
DOI: 10.17188/1676630
title: Materials Data on Li2CoO2 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: 10.17188/1676631
title: Materials Data on Rb4FeSbCl12 by Materials Project

description: Rb4FeSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with two equivalent FeCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.55–3.66 Å. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. There are two shorter (2.27 Å) and four longer (2.28 Å) Fe–Cl bond lengths. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. There are four shorter (2.52 Å) and two longer (2.53 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Sb5+ atom to form distorted corner-sharing ClRb4Sb square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Fe3+ atom.
DOI: 10.17188/1676632
title: Materials Data on LiCaFeF6 by Materials Project

description: LiCaFeF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 2.07 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Ca–F bond lengths are 2.31 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–F bond lengths are 1.96 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Fe3+ atom.
DOI: 10.17188/1676633
title: Materials Data on TiBe2Pt by Materials Project

description: Be2TiPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Pt atoms. All Be–Ti bond lengths are 2.48 Å. All Be–Pt bond lengths are 2.48 Å. Ti is bonded in a 8-coordinate geometry to eight equivalent Be and six equivalent Pt atoms. All Ti–Pt bond lengths are 2.86 Å. Pt is bonded in a distorted body-centered cubic geometry to eight equivalent Be and six equivalent Ti atoms.