cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746500
title: Materials Data on Rb2TlCuCl6 by Materials Project

description: Rb2CuTlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent CuCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All Rb–Cl bond lengths are 3.67 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.46 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.72 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Cu1+, and one Tl3+ atom.
DOI: 10.17188/1746501
title: Materials Data on Sr2ScOsO6 by Materials Project

description: Sr2ScOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent OsO6 octahedra. All Sr–O bond lengths are 2.86 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.08 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Sc3+, and one Os5+ atom.
DOI: 10.17188/1746504
title: Materials Data on SrEuS2 by Materials Project

description: SrEuS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent EuS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sr–S bond lengths are 3.02 Å. Eu2+ is bonded to six equivalent S2- atoms to form EuS6 octahedra that share corners with six equivalent SrS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Eu–S bond lengths are 2.98 Å. S2- is bonded to three equivalent Sr2+ and three equivalent Eu2+ atoms to form a mixture of edge and corner-sharing SSr3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746506
title: Materials Data on Na2LuC2O6F by Materials Project

description: Na2LuC2O6F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. The Na–F bond length is 2.46 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.96 Å. Lu3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.41 Å. There are one shorter (2.20 Å) and one longer (2.24 Å) Lu–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Lu3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one C4+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Lu3+ atoms.
DOI: 10.17188/1746507
title: Materials Data on Sr2MnMoO6 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: 10.17188/1746510
title: Materials Data on UAg2(WO5)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: 10.17188/1746511
title: Materials Data on Li2Ni(PO3)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: 10.17188/1746512
title: Materials Data on Ti13Pt42 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: 10.17188/1746513
title: Materials Data on NaGaCl4 by Materials Project

description: NaGaCl4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.88–3.36 Å. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.22 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ga3+ atom.
DOI: 10.17188/1746514
title: Materials Data on Ba3Tm(BO2)9 by Materials Project

description: Ba3Tm(BO2)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (2.91 Å) Ba–O bond lengths. Tm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Tm–O bond lengths are 2.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Tm3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1746515
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Mg4Si3 ribbon oriented in the (1, 0, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Si atom. The Mg–Si bond length is 2.14 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 1.94 Å. There are one shorter (2.16 Å) and one longer (2.73 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg and two equivalent Si atoms. There are one shorter (2.06 Å) and one longer (2.63 Å) Mg–Mg bond lengths. There are one shorter (2.25 Å) and one longer (2.57 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.00 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to one Mg atom. In the second Si site, Si is bonded in a 1-coordinate geometry to two Mg and one Si atom. The Si–Si bond length is 1.92 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to five Mg and one Si atom.
DOI: 10.17188/1746516
title: Materials Data on Cs3LiCl4 by Materials Project

description: Cs3LiCl4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Cs–Cl bond lengths are 3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.51 Å) and four longer (3.52 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.67 Å) and four longer (3.69 Å) Cs–Cl bond lengths. Li1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.32 Å) and four longer (3.34 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to six Cs1+ and two equivalent Li1+ atoms.
DOI: 10.17188/1746517
title: Materials Data on Pu(AlGa)2 by Materials Project

description: Pu(GaAl)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pu is bonded in a 11-coordinate geometry to six equivalent Ga and seven Al atoms. There are four shorter (3.00 Å) and two longer (3.14 Å) Pu–Ga bond lengths. There are a spread of Pu–Al bond distances ranging from 3.05–3.14 Å. Ga is bonded in a 10-coordinate geometry to three equivalent Pu, three equivalent Ga, and four Al atoms. There are two shorter (2.60 Å) and one longer (2.76 Å) Ga–Ga bond lengths. There are a spread of Ga–Al bond distances ranging from 2.72–3.05 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to three equivalent Pu, six equivalent Ga, and four equivalent Al atoms. All Al–Al bond lengths are 3.04 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Pu, two equivalent Ga, and four equivalent Al atoms.
DOI: 10.17188/1746518
title: Materials Data on LaB7IO15 by Materials Project

description: LaB7O15I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.24–2.78 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one La and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.15 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one La atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fourteenth O site, O is bonded in an L-shaped geometry to one La and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one B atom. I is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1746519
title: Materials Data on YMgCu2 by Materials Project

description: MgYCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgYCu2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.76 Å. Y is bonded in a linear geometry to two equivalent Cu atoms. Both Y–Cu bond lengths are 2.72 Å. Cu is bonded in a linear geometry to one Mg and one Y atom.
DOI: 10.17188/1746520
title: Materials Data on TiPd2 by Materials Project

description: TiPd2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to ten equivalent Pd atoms. There are eight shorter (2.71 Å) and two longer (2.96 Å) Ti–Pd bond lengths. Pd is bonded in a 12-coordinate geometry to five equivalent Ti atoms.
DOI: 10.17188/1746521
title: Materials Data on Sr2MgCd by Materials Project

description: Sr2MgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2MgCd ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Mg and one Cd atom. The Sr–Mg bond length is 3.82 Å. The Sr–Cd bond length is 3.73 Å. Mg is bonded in a linear geometry to two equivalent Sr atoms. Cd is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1746522
title: Materials Data on Lu2MgS4 by Materials Project

description: MgLu2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four LuS6 octahedra, edges with four LuS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are three shorter (2.62 Å) and two longer (2.67 Å) Mg–S bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six LuS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–S bond distances ranging from 2.66–2.77 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four LuS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–S bond distances ranging from 2.62–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Lu3+ atoms to form a mixture of edge and corner-sharing SLu2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Lu3+ atoms to form SLu3Mg2 square pyramids that share corners with two equivalent SLu2Mg3 square pyramids and edges with five SLu3Mg2 square pyramids.
DOI: 10.17188/1746523
title: Materials Data on KNbCl6 by Materials Project

description: KNbCl6 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three KNbCl6 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.23 Å) and six longer (3.68 Å) K–Cl bond lengths. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are three shorter (2.38 Å) and three longer (2.39 Å) Nb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom.
DOI: 10.17188/1746524
title: Materials Data on MgSi(HO)6 by Materials Project

description: MgSi(HO)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Si–O bond distances ranging from 1.80–1.84 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 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1746525
title: Materials Data on Cu2SiHgTe4 by Materials Project

description: Cu2HgSiTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent HgTe4 tetrahedra, and corners with four equivalent SiTe4 tetrahedra. All Cu–Te bond lengths are 2.59 Å. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent SiTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Si–Te bond lengths are 2.58 Å. Te2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form corner-sharing TeCu2SiHg tetrahedra.
DOI: 10.17188/1746526
title: Materials Data on Sr2CdHg by Materials Project

description: Sr2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Sr–Hg bond lengths are 3.50 Å. All Sr–Cd bond lengths are 3.50 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1746527
title: Materials Data on DyMgPd by Materials Project

description: MgDyPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.72 Å) and two longer (2.90 Å) Mg–Pd bond lengths. Dy is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.03 Å) and one longer (3.12 Å) Dy–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Dy atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Dy atoms.
DOI: 10.17188/1746528
title: Materials Data on Sr2VO4 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