cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655295
title: Materials Data on Nd2Al3Ge by Materials Project

description: Nd2Al3Ge is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to ten Al and two equivalent Ge atoms to form a mixture of face and edge-sharing NdAl10Ge2 cuboctahedra. There are a spread of Nd–Al bond distances ranging from 3.28–3.32 Å. Both Nd–Ge bond lengths are 3.29 Å. In the second Nd site, Nd is bonded to eight Al and four equivalent Ge atoms to form a mixture of face and edge-sharing NdAl8Ge4 cuboctahedra. There are a spread of Nd–Al bond distances ranging from 3.28–3.31 Å. All Nd–Ge bond lengths are 3.27 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Nd and three Al atoms. There are two shorter (2.51 Å) and one longer (2.52 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to six Nd, one Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.52 Å. In the third Al site, Al is bonded in a distorted single-bond geometry to six Nd, two equivalent Al, and one Ge atom. The Al–Ge bond length is 2.49 Å. Ge is bonded in a distorted trigonal planar geometry to six Nd and three Al atoms.
DOI: 10.17188/1655296
title: Materials Data on Li3Sm2(BO3)3 by Materials Project

description: Li3Sm2(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.37 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.78 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.85 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, two Sm3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sm3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sm3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two equivalent Sm3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sm3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two Sm3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sm3+, and one B3+ atom.
DOI: 10.17188/1655297
title: Materials Data on Ca2Ta3CuBrO10 by Materials Project

description: Ca2Ta3CuO10Br is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–3.02 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.27 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.86 Å. All Cu–Br bond lengths are 2.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Cu2+ atom. Br1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1655298
title: Materials Data on LiZn2AgWO6 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: 10.17188/1655300
title: Materials Data on MgTe3(ClO)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: 10.17188/1655301
title: Materials Data on Li4Fe3CoO8 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: 10.17188/1655302
title: Materials Data on TlB(CN)2 by Materials Project

description: TlB(CN)2 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of eight TlB(CN)2 ribbons oriented in the (1, 0, 0) direction. Tl1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Tl–N bond lengths are 2.71 Å. B3+ is bonded in a linear geometry to two equivalent C1+ atoms. Both B–C bond lengths are 1.44 Å. C1+ is bonded in a linear geometry to one B3+ and one N3- atom. The C–N bond length is 1.20 Å. N3- is bonded in a bent 120 degrees geometry to one Tl1+ and one C1+ atom.
DOI: 10.17188/1655303
title: Materials Data on Nd2Si3Pd by Materials Project

description: Nd2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of edge and face-sharing NdSi8Pd4 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.23 Å) Nd–Pd bond lengths. There are four shorter (3.19 Å) and four longer (3.21 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing NdSi12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.19 Å) Nd–Si bond lengths. Pd is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Pd–Si bond lengths are 2.39 Å. Si is bonded in a 1-coordinate geometry to six Nd, one Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å.
DOI: 10.17188/1655304
title: Materials Data on Zn3Ni7O10 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: 10.17188/1655306
title: Materials Data on Sr4Mn2Ga2O11 by Materials Project

description: Sr4Mn2Ga2O11 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ga–O bond distances ranging from 1.83–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mn4+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form a mixture of distorted corner and edge-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ga3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.
DOI: 10.17188/1655307
title: Materials Data on Li4Mn3VO8 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: 10.17188/1655308
title: Materials Data on Bi4IBr3 by Materials Project

description: BiBiBr2Bi2IBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four bismuth molecules; four Bi2IBr ribbons oriented in the (1, 0, 0) direction; and four BiBr2 ribbons oriented in the (1, 0, 0) direction. In each Bi2IBr ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one I1- atom. The Bi–I bond length is 3.87 Å. In the second Bi1+ site, Bi1+ is bonded in a rectangular see-saw-like geometry to two equivalent I1- and two equivalent Br1- atoms. Both Bi–I bond lengths are 3.13 Å. Both Bi–Br bond lengths are 2.96 Å. I1- is bonded in a distorted L-shaped geometry to three Bi1+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiBr2 ribbon, Bi1+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Bi–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.
DOI: 10.17188/1655309
title: Materials Data on PdN4OF2 by Materials Project

description: PdN2O(NF)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight monofluoroamine molecules and two PdN2O ribbons oriented in the (0, 0, 1) direction. In each PdN2O ribbon, Pd2+ is bonded in a linear geometry to two equivalent N+0.50+ atoms. Both Pd–N bond lengths are 1.90 Å. N+0.50+ is bonded in a bent 120 degrees geometry to one Pd2+ and one O2- atom. The N–O bond length is 1.34 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent N+0.50+ atoms.
DOI: 10.17188/1655310
title: Materials Data on Mn3Ga by Materials Project

description: Mn3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Ga atoms to form distorted MnMn8Ga4 cuboctahedra that share corners with twelve equivalent MnMn8Ga4 cuboctahedra, edges with eight equivalent GaMn12 cuboctahedra, edges with sixteen MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with fourteen MnMn8Ga4 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.67 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.55 Å. In the second Mn site, Mn is bonded to eight equivalent Mn and four equivalent Ga atoms to form MnMn8Ga4 cuboctahedra that share corners with four equivalent MnMn8Ga4 cuboctahedra, corners with eight equivalent GaMn12 cuboctahedra, edges with twenty-four MnMn8Ga4 cuboctahedra, faces with six equivalent GaMn12 cuboctahedra, and faces with twelve MnMn8Ga4 cuboctahedra. All Mn–Ga bond lengths are 2.67 Å. Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with eight equivalent MnMn8Ga4 cuboctahedra, edges with eight equivalent GaMn12 cuboctahedra, edges with sixteen equivalent MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with fourteen MnMn8Ga4 cuboctahedra.
DOI: 10.17188/1655312
title: Materials Data on Ti3MnCr2(PO4)6 by Materials Project

description: Ti3Cr2Mn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.90 Å) and three longer (2.10 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.01 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.09 Å) Ti–O bond length. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one MnO6 octahedra. There are three shorter (2.19 Å) and three longer (2.21 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.31 Å) Cr–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (2.05 Å) and three longer (2.22 Å) Mn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr2+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1655313
title: Materials Data on Pa3O by Materials Project

description: Pa3O crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded in a distorted see-saw-like geometry to four equivalent O atoms. There are two shorter (2.96 Å) and two longer (3.07 Å) Pa–O bond lengths. O is bonded to twelve equivalent Pa atoms to form a mixture of corner and face-sharing OPa12 cuboctahedra.
DOI: 10.17188/1655314
title: Materials Data on LiMgPt2 by Materials Project

description: LiMgPt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMgPt2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pt atoms. Both Li–Pt bond lengths are 2.46 Å. Mg is bonded in a linear geometry to two equivalent Pt atoms. Both Mg–Pt bond lengths are 2.40 Å. Pt is bonded in a linear geometry to one Li and one Mg atom.
DOI: 10.17188/1655315
title: Materials Data on YNb(TeO4)2 by Materials Project

description: YNbTe2O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.49 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Nb–O bond distances ranging from 1.83–2.24 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.93 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1655316
title: Materials Data on Sc2(WO4)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: 10.17188/1655317
title: Materials Data on Ca(BH4)2 by Materials Project

description: Ca(BH4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two CaB2H6 ribbons oriented in the (0, 0, 1) direction. In each CaB2H6 ribbon, Ca2+ is bonded in a 8-coordinate geometry to two equivalent B3- and six H+0.50+ atoms. Both Ca–B bond lengths are 2.78 Å. There are a spread of Ca–H bond distances ranging from 2.37–2.58 Å. B3- is bonded in a trigonal planar geometry to one Ca2+ and three H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.23 Å. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Ca2+ and one B3- atom.
DOI: 10.17188/1655319
title: Materials Data on H3CSe by Materials Project

description: SeCH3 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen dimethyl diselenide molecules. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.98 Å. In the second C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. There are six inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fifth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the sixth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one C3+ and one Se2- atom. The Se–Se bond length is 2.34 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to one C3+ and one Se2- atom.
DOI: 10.17188/1655320
title: Materials Data on V2Co(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655321
title: Materials Data on Fe4OF7 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: 10.17188/1655322
title: Materials Data on ZrGePd by Materials Project

description: ZrPdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent Ge atoms. There are a spread of Zr–Pd bond distances ranging from 3.02–3.23 Å. There are a spread of Zr–Ge bond distances ranging from 2.80–2.90 Å. Pd is bonded in a 12-coordinate geometry to six equivalent Zr, two equivalent Pd, and four equivalent Ge atoms. Both Pd–Pd bond lengths are 2.95 Å. There are a spread of Pd–Ge bond distances ranging from 2.55–2.66 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Pd atoms.