cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729061
title: Materials Data on Sr2FeO3F by Materials Project

description: Sr2FeO3F crystallizes in the tetragonal I4mm 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 five O2- and four equivalent F1- atoms. There are one shorter (2.56 Å) and four longer (2.59 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.71 Å) and four longer (2.82 Å) Sr–O bond lengths. The Sr–F bond length is 2.42 Å. Fe3+ is bonded to five O2- and one F1- atom to form distorted corner-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.96 Å) and four longer (2.00 Å) Fe–O bond length. The Fe–F bond length is 2.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe3+ atom. F1- is bonded in a 1-coordinate geometry to five Sr2+ and one Fe3+ atom.
DOI: 10.17188/1729063
title: Materials Data on Ba2NiMoO6 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: 10.17188/1729064
title: Materials Data on YbCdNi4 by Materials Project

description: YbNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Yb–Ni bond lengths are 2.86 Å. All Yb–Cd bond lengths are 2.99 Å. Ni is bonded to three equivalent Yb, six equivalent Ni, and three equivalent Cd atoms to form a mixture of edge, corner, and face-sharing NiYb3Cd3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. All Ni–Cd bond lengths are 2.86 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Yb and twelve equivalent Ni atoms.
DOI: 10.17188/1729065
title: Materials Data on ZnBiMoO5 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: 10.17188/1729066
title: Materials Data on BaC2(NO)2 by Materials Project

description: BaC2(NO)2 crystallizes in the trigonal R-3c 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 three equivalent N3- and six equivalent O2- atoms. All Ba–N bond lengths are 3.02 Å. There are three shorter (2.79 Å) and three longer (2.94 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.31 Å. N3- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent C4+ atoms. O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom.
DOI: 10.17188/1729067
title: Materials Data on NaZnO3 by Materials Project

description: NaZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Na–O bond lengths are 2.76 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.95 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Zn atoms.
DOI: 10.17188/1729068
title: Materials Data on SmIO9 by Materials Project

description: SmO9I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sm and one I atom. The O–I bond length is 1.89 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one I atom. The O–I bond length is 1.91 Å. In the fourth O site, O is bonded in a water-like geometry to one Sm and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a water-like geometry to one Sm and one I atom. The O–I bond length is 1.89 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one I atom. The O–I bond length is 1.93 Å. I is bonded in an octahedral geometry to six O atoms.
DOI: 10.17188/1729069
title: Materials Data on Tb12(ReC3)5 by Materials Project

description: Tb12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to five C+3.47- atoms to form distorted TbC5 square pyramids that share a cornercorner with one CTb4ReC octahedra, corners with three equivalent TbC5 square pyramids, edges with four equivalent TbC8 hexagonal bipyramids, and an edgeedge with one TbC5 square pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–C bond distances ranging from 2.36–2.59 Å. In the second Tb3+ site, Tb3+ is bonded to eight C+3.47- atoms to form distorted TbC8 hexagonal bipyramids that share corners with four equivalent TbC8 hexagonal bipyramids, corners with two equivalent CTb4ReC octahedra, edges with two equivalent TbC8 hexagonal bipyramids, and edges with eight equivalent TbC5 square pyramids. The corner-sharing octahedral tilt angles are 98°. There are a spread of Tb–C bond distances ranging from 2.59–2.80 Å. In the third Tb3+ site, Tb3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.54 Å) and two longer (2.57 Å) Tb–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted T-shaped geometry to three C+3.47- atoms. There are one shorter (1.95 Å) and two longer (2.06 Å) Re–C bond lengths. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Tb3+ and one Re+3.20+ atom to form a mixture of corner and edge-sharing CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 5–74°. In the second C+3.47- site, C+3.47- is bonded to four Tb3+, one Re+3.20+, and one C+3.47- atom to form distorted CTb4ReC octahedra that share corners with two equivalent TbC8 hexagonal bipyramids, corners with six CTb5Re octahedra, corners with two equivalent TbC5 square pyramids, and edges with six CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 42–74°. The C–C bond length is 1.35 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Tb3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Tb3+ and two equivalent Re+3.20+ atoms to form CTb4Re2 octahedra that share corners with four equivalent CTb4Re2 octahedra and edges with six CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 5–27°.
DOI: 10.17188/1729070
title: Materials Data on Nd2Co19Si3 by Materials Project

description: Nd2Co19Si3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to nineteen Co atoms. There are a spread of Nd–Co bond distances ranging from 3.04–3.35 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Nd, nine Co, and three Si atoms. There are a spread of Co–Co bond distances ranging from 2.53–2.64 Å. All Co–Si bond lengths are 2.56 Å. In the second Co site, Co is bonded to two equivalent Nd, eight Co, and two Si atoms to form distorted CoNd2Co8Si2 cuboctahedra that share corners with eighteen CoNd2Co8Si2 cuboctahedra, edges with four CoNd2Co9Si cuboctahedra, and faces with twelve CoNd2Co8Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.62 Å. There are one shorter (2.35 Å) and one longer (2.38 Å) Co–Si bond lengths. In the third Co site, Co is bonded to two equivalent Nd, nine Co, and one Si atom to form a mixture of distorted face, edge, and corner-sharing CoNd2Co9Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.61 Å. The Co–Si bond length is 2.35 Å. In the fourth Co site, Co is bonded to two equivalent Nd, nine Co, and one Si atom to form a mixture of distorted face, edge, and corner-sharing CoNd2Co9Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.49 Å. The Co–Si bond length is 2.36 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, eight Co, and two Si atoms. The Co–Co bond length is 2.57 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Co–Si bond lengths. In the sixth Co site, Co is bonded to two equivalent Nd and ten Co atoms to form distorted CoNd2Co10 cuboctahedra that share corners with sixteen CoNd2Co8Si2 cuboctahedra, edges with four equivalent CoNd2Co9Si cuboctahedra, and faces with twelve CoNd2Co8Si2 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Co atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Co atoms.
DOI: 10.17188/1729071
title: Materials Data on Na7Cr4(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: 10.17188/1729074
title: Materials Data on NdIO9 by Materials Project

description: NdO7IO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one NdO7I sheet oriented in the (1, 0, 0) direction. In the NdO7I sheet, Nd is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–3.27 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Nd and one I atom. The O–I bond length is 1.95 Å. In the fourth O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Nd and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. I is bonded in a trigonal bipyramidal geometry to five O atoms.
DOI: 10.17188/1729075
title: Materials Data on Tm2Mn12GaGe11 by Materials Project

description: Tm2Mn12GaGe11 crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to one Ga and seven Ge atoms to form distorted TmGaGe7 hexagonal bipyramids that share a cornercorner with one GeTmMn6Ga hexagonal bipyramid and edges with six equivalent TmGaGe7 hexagonal bipyramids. The Tm–Ga bond length is 2.79 Å. There are one shorter (2.80 Å) and six longer (2.99 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded to eight Ge atoms to form distorted edge-sharing TmGe8 hexagonal bipyramids. There are a spread of Tm–Ge bond distances ranging from 2.78–2.99 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Ga and four Ge atoms. Both Mn–Ga bond lengths are 2.70 Å. There are two shorter (2.50 Å) and two longer (2.52 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are four shorter (2.52 Å) and two longer (2.70 Å) Mn–Ge bond lengths. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.52–2.70 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.52–2.69 Å. Ga is bonded in a 8-coordinate geometry to one Tm, six equivalent Mn, and one Ge atom. The Ga–Ge bond length is 2.54 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Tm and six Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Tm and six Mn atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six Mn atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the sixth Ge site, Ge is bonded to one Tm, six equivalent Mn, and one Ga atom to form distorted GeTmMn6Ga hexagonal bipyramids that share a cornercorner with one TmGaGe7 hexagonal bipyramid and corners with six equivalent GeTmMn6Ga hexagonal bipyramids. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six equivalent Mn, and one Ge atom.
DOI: 10.17188/1729076
title: Materials Data on LaThRu4 by Materials Project

description: ThLaRu4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent La and twelve equivalent Ru atoms. All Th–La bond lengths are 3.34 Å. All Th–Ru bond lengths are 3.19 Å. La is bonded in a 12-coordinate geometry to four equivalent Th and twelve equivalent Ru atoms. All La–Ru bond lengths are 3.19 Å. Ru is bonded to three equivalent Th, three equivalent La, and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuLa3Th3Ru6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.73 Å) Ru–Ru bond lengths.
DOI: 10.17188/1729077
title: Materials Data on Li4Mn3V2Co3O16 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: 10.17188/1729078
title: Materials Data on Sm6TlFe13 by Materials Project

description: Sm6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.23 Å. The Sm–Tl bond length is 3.38 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Sm–Fe bond distances ranging from 2.91–3.27 Å. Both Sm–Tl bond lengths are 3.36 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted face and corner-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.38 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of face and corner-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.53 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Sm atoms.
DOI: 10.17188/1729079
title: Materials Data on CaOs3 by Materials Project

description: CaOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent Os+0.67- atoms to form a mixture of face and corner-sharing CaOs12 cuboctahedra. There are six shorter (2.89 Å) and six longer (2.90 Å) Ca–Os bond lengths. Os+0.67- is bonded in a distorted see-saw-like geometry to four equivalent Ca2+ atoms.
DOI: 10.17188/1729080
title: Materials Data on NdHoZr2O7 by Materials Project

description: HoNdZr2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.58 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Nd3+ atoms to form ONd2Ho2 tetrahedra that share corners with sixteen ONd2Ho2 tetrahedra and edges with six ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHo2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ho3+, one Nd3+, and two Zr4+ atoms to form a mixture of distorted corner and edge-sharing ONdHoZr2 tetrahedra.
DOI: 10.17188/1729081
title: Materials Data on Pt(NCl2)2 by Materials Project

description: Pt(NCl2)2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two nsc119876 molecules. Pt2+ is bonded in a distorted octahedral geometry to two equivalent N1+ and four equivalent Cl1- atoms. Both Pt–N bond lengths are 1.99 Å. All Pt–Cl bond lengths are 2.34 Å. N1+ is bonded in a distorted single-bond geometry to one Pt2+ atom. Cl1- is bonded in a single-bond geometry to one Pt2+ atom.
DOI: 10.17188/1729082
title: Materials Data on LiMnPO4 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: 10.17188/1729084
title: Materials Data on Fe(BO2)2 by Materials Project

description: Fe(BO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve equivalent BO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.31 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six equivalent FeO6 octahedra, corners with two equivalent BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–65°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and two equivalent B3+ atoms.
DOI: 10.17188/1729085
title: Materials Data on Mg16UAl12 by Materials Project

description: Mg16UAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and five Al atoms. Both Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.22 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one U, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.39 Å. The Mg–U bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.10 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one U, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–U bond length is 3.29 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.23 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two Mg and six Al atoms. There are a spread of Mg–Al bond distances ranging from 3.06–3.12 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and four Al atoms. There are a spread of Mg–Al bond distances ranging from 2.96–3.20 Å. U is bonded in a 12-coordinate geometry to four Mg and nine Al atoms. All U–Al bond lengths are 3.18 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Mg, one U, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one U, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.75 Å) Al–Al bond lengths.
DOI: 10.17188/1729086
title: Materials Data on MgCr4(CuO4)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: 10.17188/1729087
title: Materials Data on AgSbPd2 by Materials Project

description: Pd2AgSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2AgSb ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Ag and one Sb atom. The Pd–Ag bond length is 2.65 Å. The Pd–Sb bond length is 2.39 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms. Sb is bonded in a linear geometry to two equivalent Pd atoms.