cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679042
title: Materials Data on Re2C3(ClO2)3 by Materials Project

description: Re2C3(O2Cl)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two Re2C3(O2Cl)3 ribbons oriented in the (-1, 1, 0) direction. there are two inequivalent Re+5.50+ sites. In the first Re+5.50+ site, Re+5.50+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing ReCl2O3 square pyramids. There are a spread of Re–O bond distances ranging from 2.09–2.12 Å. There are one shorter (2.27 Å) and one longer (2.69 Å) Re–Cl bond lengths. In the second Re+5.50+ site, Re+5.50+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing ReCl2O3 square pyramids. There are a spread of Re–O bond distances ranging from 2.08–2.13 Å. There are one shorter (2.26 Å) and one longer (2.66 Å) Re–Cl bond lengths. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the third C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+5.50+ and one C+1.33+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Re+5.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+5.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+5.50+ atom.
DOI: 10.17188/1679044
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: 10.17188/1679045
title: Materials Data on TlSO3F by Materials Project

description: TlSO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Tl–O bond distances ranging from 3.08–3.36 Å. The Tl–F bond length is 3.35 Å. S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–F bond length is 1.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one Tl1+ and one S6+ atom.
DOI: 10.17188/1679046
title: Materials Data on K2LiTlF6 by Materials Project

description: K2LiTlF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 LiF6 octahedra, and faces with four equivalent TlF6 octahedra. All K–F bond lengths are 3.02 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.08 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.19 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Tl3+ atom.
DOI: 10.17188/1679048
title: Materials Data on Ga40SnMo8 by Materials Project

description: Mo8Ga40Sn crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.68 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.57–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.90 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.00 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.87 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.75 Å) and one longer (3.02 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, five Ga, and one Sn atom. The Ga–Sn bond length is 2.85 Å. Sn is bonded in a distorted octahedral geometry to six equivalent Ga atoms.
DOI: 10.17188/1679049
title: Materials Data on Hf3TaFe8 by Materials Project

description: Hf3TaFe8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, three equivalent Ta, and twelve Fe atoms. The Hf–Hf bond length is 3.02 Å. All Hf–Ta bond lengths are 3.01 Å. There are a spread of Hf–Fe bond distances ranging from 2.84–2.89 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Fe atoms. All Hf–Hf bond lengths are 3.02 Å. All Hf–Fe bond lengths are 2.89 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ta, and twelve Fe atoms. The Hf–Ta bond length is 2.98 Å. There are a spread of Hf–Fe bond distances ranging from 2.88–2.90 Å. Ta is bonded in a 12-coordinate geometry to four Hf and twelve Fe atoms. There are a spread of Ta–Fe bond distances ranging from 2.85–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Hf, three equivalent Ta, and six Fe atoms to form FeHf3Ta3Fe6 cuboctahedra that share corners with twelve FeHf4Ta2Fe6 cuboctahedra, edges with six equivalent FeHf3Ta3Fe6 cuboctahedra, and faces with twenty FeHf6Fe6 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Hf and six Fe atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve FeHf4Ta2Fe6 cuboctahedra, edges with six equivalent FeHf6Fe6 cuboctahedra, and faces with twenty FeHf3Ta3Fe6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Hf, two equivalent Ta, and six Fe atoms to form FeHf4Ta2Fe6 cuboctahedra that share corners with eighteen FeHf3Ta3Fe6 cuboctahedra, edges with six FeHf5TaFe6 cuboctahedra, and faces with eighteen FeHf3Ta3Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to five Hf, one Ta, and six Fe atoms to form FeHf5TaFe6 cuboctahedra that share corners with eighteen FeHf3Ta3Fe6 cuboctahedra, edges with six FeHf5TaFe6 cuboctahedra, and faces with eighteen FeHf3Ta3Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.
DOI: 10.17188/1679050
title: Materials Data on Y3Ga9Cu2 by Materials Project

description: Y3Cu2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to two equivalent Cu and ten Ga atoms. Both Y–Cu bond lengths are 3.08 Å. There are two shorter (3.07 Å) and eight longer (3.12 Å) Y–Ga bond lengths. In the second Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share edges with two equivalent GaY4Ga4Cu4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are eight shorter (3.13 Å) and four longer (3.22 Å) Y–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.50–2.99 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Y, one Cu, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to three Y, two equivalent Cu, and four Ga atoms. The Ga–Ga bond length is 2.74 Å. In the third Ga site, Ga is bonded to four equivalent Y, four equivalent Cu, and four equivalent Ga atoms to form GaY4Ga4Cu4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Cu4 cuboctahedra.
DOI: 10.17188/1679051
title: Materials Data on RbZnN 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: 10.17188/1679052
title: Materials Data on Al2O3 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: 10.17188/1679053
title: Materials Data on LiMg3 by Materials Project

description: Mg3Li crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Mg atoms to form distorted LiMg6 cuboctahedra that share corners with twenty-four MgMg12 cuboctahedra, edges with six equivalent LiMg6 cuboctahedra, edges with twelve equivalent MgLi3Mg9 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. All Li–Mg bond lengths are 3.07 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent LiMg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent LiMg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent LiMg6 cuboctahedra, corners with eighteen equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiMg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å.
DOI: 10.17188/1679054
title: Materials Data on NdMnO3 by Materials Project

description: NdMnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.84 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mn–O bond distances ranging from 1.97–2.09 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Mn–O bond distances ranging from 2.02–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two Mn3+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1679055
title: Materials Data on Rb2S by Materials Project

description: Rb2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form distorted RbS6 octahedra that share corners with twelve equivalent RbS6 octahedra, corners with twelve equivalent RbS5 trigonal bipyramids, edges with six equivalent RbS6 octahedra, faces with two equivalent RbS6 octahedra, and faces with six equivalent RbS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Rb–S bond lengths are 3.75 Å. In the second Rb1+ site, Rb1+ is bonded to five equivalent S2- atoms to form distorted RbS5 trigonal bipyramids that share corners with twelve equivalent RbS6 octahedra, corners with eight equivalent RbS5 trigonal bipyramids, edges with six equivalent RbS5 trigonal bipyramids, and faces with six equivalent RbS6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are three shorter (3.21 Å) and two longer (3.88 Å) Rb–S bond lengths. S2- is bonded in a 3-coordinate geometry to eleven Rb1+ atoms.
DOI: 10.17188/1679056
title: Materials Data on Co2P3O10 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: 10.17188/1679058
title: Materials Data on BeInO3 by Materials Project

description: BeInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.78 Å. In is bonded to twelve equivalent O atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All In–O bond lengths are 2.51 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent In atoms.
DOI: 10.17188/1679059
title: Materials Data on SmGa3Ni by Materials Project

description: SmNiGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Sm–Ni bond lengths are 3.33 Å. There are a spread of Sm–Ga bond distances ranging from 3.13–3.33 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Sm and five Ga atoms. There are one shorter (2.32 Å) and four longer (2.39 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four equivalent Sm, two equivalent Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Sm, one Ni, and four equivalent Ga atoms.
DOI: 10.17188/1679060
title: Materials Data on Na3YCl6 by Materials Project

description: Na3YCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaYCl6 framework. In the NaYCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.62 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Y3+ atom.
DOI: 10.17188/1679061
title: Materials Data on K2AlAuF6 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: 10.17188/1679062
title: Materials Data on TiMnV4O12 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: 10.17188/1679063
title: Materials Data on Ca3(TiN2)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: 10.17188/1679064
title: Materials Data on EuErO3 by Materials Project

description: ErEuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.15 Å. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent ErO6 octahedra. All Eu–O bond lengths are 3.04 Å. O2- is bonded in a linear geometry to two equivalent Er3+ and four equivalent Eu3+ atoms.
DOI: 10.17188/1679065
title: Materials Data on Zr4ZnAg by Materials Project

description: Zr4AgZn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Ag and three equivalent Zn atoms. All Zr–Ag bond lengths are 2.83 Å. All Zr–Zn bond lengths are 2.75 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ag and two equivalent Zn atoms. Both Zr–Ag bond lengths are 3.28 Å. Both Zr–Zn bond lengths are 2.83 Å. In the third Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ag and two equivalent Zn atoms. Both Zr–Ag bond lengths are 2.99 Å. Both Zr–Zn bond lengths are 3.23 Å. Ag is bonded in a 12-coordinate geometry to nine Zr and three equivalent Ag atoms. All Ag–Ag bond lengths are 3.00 Å. Zn is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1679066
title: Materials Data on Tb3Pt by Materials Project

description: PtTb3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two PtTb3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Pt atoms. There are one shorter (2.83 Å) and one longer (2.92 Å) Tb–Pt bond lengths. In the second Tb site, Tb is bonded in a 2-coordinate geometry to two equivalent Pt atoms. There are one shorter (2.86 Å) and one longer (2.92 Å) Tb–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to six Tb atoms.
DOI: 10.17188/1679067
title: Materials Data on Pb3BrO3 by Materials Project

description: Pb6O6BrBr crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and one Pb6O6Br sheet oriented in the (0, 1, 0) direction. In the Pb6O6Br sheet, there are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.40 Å) Pb–O bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.43 Å) and two longer (2.45 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.14 Å) and two longer (2.48 Å) Pb–O bond lengths. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to four O and one Br atom. All Pb–O bond lengths are 2.19 Å. The Pb–Br bond length is 2.76 Å. In the fifth Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.42 Å) Pb–O bond lengths. In the sixth Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.19 Å) and two longer (2.35 Å) Pb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four Pb atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O site, O is bonded to four Pb atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. Br is bonded in a single-bond geometry to one Pb atom.
DOI: 10.17188/1679068
title: Materials Data on Pr2MgCd by Materials Project

description: MgPr2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. All Mg–Pr bond lengths are 3.37 Å. Pr is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Pr–Cd bond lengths are 3.37 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1679069
title: Materials Data on Mg2Cr3MoS8 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