cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738261
title: Materials Data on CeRhC2 by Materials Project

description: CeRhC2 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight C3- atoms. There are a spread of Ce–C bond distances ranging from 2.75–2.92 Å. Rh3+ is bonded in a 4-coordinate geometry to four C3- atoms. There are a spread of Rh–C bond distances ranging from 2.03–2.15 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 7-coordinate geometry to four equivalent Ce3+, two equivalent Rh3+, and one C3- atom. The C–C bond length is 1.37 Å. In the second C3- site, C3- is bonded in a 7-coordinate geometry to four equivalent Ce3+, two equivalent Rh3+, and one C3- atom.
DOI: 10.17188/1738262
title: Materials Data on VI by Materials Project

description: VI is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. V is bonded to four equivalent I atoms to form distorted corner-sharing VI4 trigonal pyramids. There are one shorter (2.79 Å) and three longer (2.81 Å) V–I bond lengths. I is bonded to four equivalent V atoms to form distorted corner-sharing IV4 trigonal pyramids.
DOI: 10.17188/1738263
title: Materials Data on CePrO4 by Materials Project

description: PrCeO4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.47 Å) and two longer (2.52 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.39 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pr4+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Pr tetrahedra. In the second O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCePr3 tetrahedra.
DOI: 10.17188/1738264
title: Materials Data on CaY2(GeO3)4 by Materials Project

description: CaY2Ge4O12 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.30 Å) and two longer (2.56 Å) Ca–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.22 Å) and two longer (2.48 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.43 Å) Y–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent YO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Y3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom.
DOI: 10.17188/1738265
title: Materials Data on Dy3Fe2Si7 by Materials Project

description: Dy3Fe2Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Dy–Fe bond lengths are 3.21 Å. There are a spread of Dy–Si bond distances ranging from 3.00–3.11 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Dy–Fe bond lengths are 3.19 Å. There are a spread of Dy–Si bond distances ranging from 3.02–3.10 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two Fe and twelve Si atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Dy–Fe bond lengths. There are a spread of Dy–Si bond distances ranging from 2.90–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five Dy and five Si atoms. There are four shorter (2.23 Å) and one longer (2.28 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Dy and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.28 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four Dy, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.71 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Dy, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to four Dy, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.70 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Dy, one Fe, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to four Dy and two equivalent Fe atoms. In the sixth Si site, Si is bonded in a 4-coordinate geometry to four equivalent Dy and four Si atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to four Dy and two equivalent Fe atoms.
DOI: 10.17188/1738266
title: Materials Data on Tm2InAg by Materials Project

description: Tm2AgIn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent In atoms. All Tm–Ag bond lengths are 3.11 Å. All Tm–In bond lengths are 3.24 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. In is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1738267
title: Materials Data on Rb3CoNCl4O3 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: 10.17188/1738268
title: Materials Data on LaYbS3 by Materials Project

description: YbLaS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. There are a spread of Yb–S bond distances ranging from 2.70–2.85 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Yb3+ and two equivalent La3+ atoms.
DOI: 10.17188/1738269
title: Materials Data on BaTiSe3 by Materials Project

description: BaTiSe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Se2- atoms to form BaSe12 cuboctahedra that share corners with six equivalent BaSe12 cuboctahedra, corners with six equivalent TiSe6 octahedra, faces with eight equivalent BaSe12 cuboctahedra, and faces with six equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are six shorter (3.56 Å) and six longer (3.65 Å) Ba–Se bond lengths. Ti4+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with six equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with two equivalent TiSe6 octahedra. All Ti–Se bond lengths are 2.57 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1738270
title: Materials Data on NiAsPd by Materials Project

description: PdNiAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pd2+ is bonded to five As3- atoms to form distorted PdAs5 square pyramids that share corners with ten equivalent PdAs5 square pyramids, corners with six equivalent NiAs4 tetrahedra, edges with six equivalent PdAs5 square pyramids, and edges with six equivalent NiAs4 tetrahedra. There are one shorter (2.53 Å) and four longer (2.67 Å) Pd–As bond lengths. Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six equivalent PdAs5 square pyramids, corners with ten equivalent NiAs4 tetrahedra, edges with six equivalent PdAs5 square pyramids, and edges with two equivalent NiAs4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.46 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted trigonal planar geometry to six equivalent Pd2+ and three equivalent Ni1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Pd2+ and six equivalent Ni1+ atoms.
DOI: 10.17188/1738272
title: Materials Data on BaV2(P2O7)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: 10.17188/1738273
title: Materials Data on NaNdB6O13 by Materials Project

description: NaNdB6O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.67 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.60 Å. There are six inequivalent B sites. In the first 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 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 1.44–1.51 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 1.44–1.50 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 1.46–1.49 Å. In the fifth 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 1.36–1.41 Å. 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 1.36–1.40 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Nd, and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one B atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and one B atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one B atom.
DOI: 10.17188/1738274
title: Materials Data on BaMo2Se2O11 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: 10.17188/1738275
title: Materials Data on SrMg6Ga by Materials Project

description: SrMg6Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eight Mg and two equivalent Ga atoms. There are a spread of Sr–Mg bond distances ranging from 3.38–3.56 Å. Both Sr–Ga bond lengths are 3.28 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Sr, four Mg, and one Ga atom. There are two shorter (3.09 Å) and two longer (3.11 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 2.93 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.37 Å. Both Mg–Ga bond lengths are 2.98 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. Both Mg–Mg bond lengths are 3.24 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg atoms. Ga is bonded in a 8-coordinate geometry to two equivalent Sr and six Mg atoms.
DOI: 10.17188/1738276
title: Materials Data on GaMo2C by Materials Project

description: Mo2GaC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to three equivalent Ga and three equivalent C atoms. All Mo–Ga bond lengths are 2.77 Å. All Mo–C bond lengths are 2.13 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Mo atoms. C is bonded to six equivalent Mo atoms to form edge-sharing CMo6 octahedra.
DOI: 10.17188/1738277
title: Materials Data on Er2Sc2O5 by Materials Project

description: Er2Sc2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Er–O bond lengths are 2.64 Å. In the second Er3+ site, Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share corners with four equivalent ErO12 cuboctahedra, faces with four equivalent ErO12 cuboctahedra, and faces with eight equivalent ScO5 square pyramids. There are eight shorter (2.83 Å) and four longer (2.86 Å) Er–O bond lengths. Sc2+ is bonded to five O2- atoms to form ScO5 square pyramids that share corners with five equivalent ScO5 square pyramids and faces with four equivalent ErO12 cuboctahedra. There are one shorter (2.00 Å) and four longer (2.02 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Er3+ and two equivalent Sc2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Sc2+ atoms.
DOI: 10.17188/1738278
title: Materials Data on MgBePt2 by Materials Project

description: MgBePt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgBePt2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mg–Pt bond lengths are 2.52 Å. Be2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Be–Pt bond lengths are 2.05 Å. Pt2- is bonded in a linear geometry to one Mg2+ and one Be2+ atom.
DOI: 10.17188/1738279
title: Materials Data on Li3Co3(Ge3O8)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: 10.17188/1738280
title: Materials Data on LuTc2 by Materials Project

description: LuTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Tc atoms. There are nine shorter (3.13 Å) and three longer (3.14 Å) Lu–Tc bond lengths. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Lu and six equivalent Tc atoms to form a mixture of edge, corner, and face-sharing TcLu6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.72 Å. In the second Tc site, Tc is bonded to six equivalent Lu and six Tc atoms to form a mixture of edge, corner, and face-sharing TcLu6Tc6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.75 Å) Tc–Tc bond lengths.
DOI: 10.17188/1738281
title: Materials Data on Li2LuIn by Materials Project

description: Li2LuIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent In atoms. All Li–Lu bond lengths are 2.93 Å. All Li–In bond lengths are 2.93 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. In is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1738282
title: Materials Data on Te2Pb3(BrO3)2 by Materials Project

description: Pb3Te2(O3Br)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are two shorter (2.46 Å) and two longer (2.65 Å) Pb–O bond lengths. There are one shorter (3.34 Å) and three longer (3.39 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.71 Å. All Pb–Br bond lengths are 3.45 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.57–3.06 Å. The Pb–Br bond length is 3.40 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to four O2- atoms to form distorted edge-sharing TeO4 trigonal pyramids. There are two shorter (1.96 Å) and two longer (2.09 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is one shorter (1.88 Å) and two longer (1.91 Å) Te–O bond length. The Te–Br bond length is 3.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to three Pb2+ and one Te4+ atom to form distorted edge-sharing OTePb3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Pb2+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to four Pb2+ atoms.
DOI: 10.17188/1738283
title: Materials Data on LiFe(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: 10.17188/1738284
title: Materials Data on TbGePd by Materials Project

description: TbPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. All Tb–Pd bond lengths are 3.13 Å. There are four shorter (3.12 Å) and two longer (3.22 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tb–Pd bond distances ranging from 2.98–3.22 Å. There are a spread of Tb–Ge bond distances ranging from 3.06–3.28 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.22 Å) and four longer (3.27 Å) Tb–Pd bond lengths. There are two shorter (3.02 Å) and four longer (3.03 Å) Tb–Ge bond lengths. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tb–Pd bond distances ranging from 3.06–3.17 Å. There are a spread of Tb–Ge bond distances ranging from 3.09–3.22 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.96 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Tb, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.04 Å. There are two shorter (2.57 Å) and one longer (2.58 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tb and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Tb and four Pd atoms.
DOI: 10.17188/1738287
title: Materials Data on MgTe(BrO)6 by Materials Project

description: Mg(OBr)6Te is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four tellurium molecules and four Mg(OBr)6 clusters. In each Mg(OBr)6 cluster, Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.14 Å. O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.76 Å. Br1+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1738288
title: Materials Data on DyAlPt by Materials Project

description: DyPtAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of Dy–Pt bond distances ranging from 2.86–3.11 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.26 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.60–2.67 Å. Al is bonded in a 4-coordinate geometry to six equivalent Dy and four equivalent Pt atoms.
DOI: 10.17188/1738289
title: Materials Data on Mn9CdO10 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