cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206458
title: Materials Data on Hf4N3 by Materials Project

description: Hf4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to five N atoms to form a mixture of edge and corner-sharing HfN5 square pyramids. There are one shorter (2.18 Å) and four longer (2.27 Å) Hf–N bond lengths. In the second Hf site, Hf is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Hf–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1206459
title: Materials Data on Ru by Materials Project

description: Ru is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ru is bonded to twelve equivalent Ru atoms to form a mixture of edge, face, and corner-sharing RuRu12 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.73 Å) Ru–Ru bond lengths.
DOI: 10.17188/1206460
title: Materials Data on MnO2 by Materials Project

description: MnO2 is Hydrophilite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is four shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn4+ atoms.
DOI: 10.17188/1206461
title: Materials Data on Dy(SiPd)2 by Materials Project

description: DyPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Si atoms. All Dy–Pd bond lengths are 3.25 Å. All Dy–Si bond lengths are 3.16 Å. Pd is bonded to four equivalent Dy and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing PdDy4Si4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. Si is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Pd, and one Si atom. The Si–Si bond length is 2.32 Å.
DOI: 10.17188/1206462
title: Materials Data on Rb3Sb by Materials Project

description: Rb3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms. All Rb–Rb bond lengths are 3.88 Å. In the second Rb1+ site, Rb1+ is bonded to four equivalent Rb1+ and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing RbRb4Sb4 tetrahedra. All Rb–Sb bond lengths are 3.88 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1206464
title: Materials Data on H2S by Materials Project

description: H2S crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.
DOI: 10.17188/1206465
title: Materials Data on Nd2O3 by Materials Project

description: Nd2O3 is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one neodimio molecule and one NdO3 framework. In the NdO3 framework, Nd3+ is bonded to six equivalent O2- atoms to form corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.25 Å. O2- is bonded in a linear geometry to two equivalent Nd3+ atoms.
DOI: 10.17188/1206466
title: Materials Data on Ce(AlGa)2 by Materials Project

description: CeGa2Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Ga and eight equivalent Al atoms. All Ce–Ga bond lengths are 3.21 Å. All Ce–Al bond lengths are 3.50 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Ce, one Ga, and four equivalent Al atoms. The Ga–Ga bond length is 2.50 Å. All Ga–Al bond lengths are 2.61 Å. Al is bonded to four equivalent Ce and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing AlCe4Ga4 tetrahedra.
DOI: 10.17188/1206467
title: Materials Data on La2O3 by Materials Project

description: La2O3 is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lanthanum molecule and one LaO3 framework. In the LaO3 framework, La3+ is bonded to six equivalent O2- atoms to form corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.29 Å. O2- is bonded in a linear geometry to two equivalent La3+ atoms.
DOI: 10.17188/1206469
title: Materials Data on Rb6C5 by Materials Project

description: Rb6C5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five C+1.20- atoms to form a mixture of distorted edge and corner-sharing RbC5 trigonal bipyramids. There are one shorter (2.99 Å) and four longer (3.18 Å) Rb–C bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C+1.20- atoms. All Rb–C bond lengths are 3.16 Å. There are two inequivalent C+1.20- sites. In the first C+1.20- site, C+1.20- is bonded to six Rb1+ atoms to form a mixture of face, edge, and corner-sharing CRb6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. In the second C+1.20- site, C+1.20- is bonded in a trigonal planar geometry to three equivalent Rb1+ atoms.
DOI: 10.17188/1206470
title: Materials Data on BaSO4 by Materials Project

description: BaSO4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Ba–O bond lengths are 3.09 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one S6+ atom.
DOI: 10.17188/1206471
title: Materials Data on ZrO by Materials Project

description: ZrO is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr2+ is bonded to four equivalent O2- atoms to form corner-sharing ZrO4 tetrahedra. All Zr–O bond lengths are 2.18 Å. O2- is bonded to four equivalent Zr2+ atoms to form corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1206472
title: Materials Data on ScAl by Materials Project

description: AlSc is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Sc–Al bond lengths are 2.93 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1206473
title: Materials Data on Sm2O by Materials Project

description: Sm2O is trigonal omega-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm is bonded in a T-shaped geometry to three equivalent O atoms. There are two shorter (2.46 Å) and one longer (2.57 Å) Sm–O bond lengths. O is bonded to six equivalent Sm atoms to form a mixture of edge and corner-sharing OSm6 octahedra. The corner-sharing octahedral tilt angles are 8°.
DOI: 10.17188/1206474
title: Materials Data on SF4 by Materials Project

description: SF4 is Silicon tetrafluoride-like structured and crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of two sulfur tetrafluoride molecules. S4+ is bonded in a distorted trigonal pyramidal geometry to four equivalent F1- atoms. All S–F bond lengths are 1.73 Å. F1- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1206475
title: Materials Data on SrUO4 by Materials Project

description: SrUO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of U–O bond distances ranging from 1.92–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent U6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one U6+ atom.
DOI: 10.17188/1206476
title: Materials Data on Sc2H5 by Materials Project

description: Sc2H5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 4-coordinate geometry to ten H1- atoms. There are a spread of Sc–H bond distances ranging from 1.90–2.24 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sc–H bond distances ranging from 1.92–2.09 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three Sc+2.50+ atoms. In the second H1- site, H1- is bonded to four Sc+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing HSc4 tetrahedra. In the third H1- site, H1- is bonded to four Sc+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing HSc4 tetrahedra.
DOI: 10.17188/1206515
title: Materials Data on Cs(SbSe2)2 by Materials Project

description: Cs(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.06 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.34 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.11 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.41 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms.
DOI: 10.17188/1206516
title: Materials Data on TcO2 by Materials Project

description: TcO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tc4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Tc–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Tc4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Tc4+ atoms.
DOI: 10.17188/1206517
title: Materials Data on CaPd3O4 by Materials Project

description: CaPd3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. O2- is bonded to two equivalent Ca2+ and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing OCa2Pd3 trigonal bipyramids.
DOI: 10.17188/1206518
title: Materials Data on AgI2 by Materials Project

description: AgI2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one AgI2 sheet oriented in the (0, 0, 1) direction. Ag2+ is bonded to four equivalent I1- atoms to form corner-sharing AgI4 tetrahedra. All Ag–I bond lengths are 2.78 Å. I1- is bonded in a water-like geometry to two equivalent Ag2+ atoms.
DOI: 10.17188/1206519
title: Materials Data on BaCeO3 by Materials Project

description: BaCeO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are four shorter (2.26 Å) and two longer (2.27 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Ce4+ atoms.
DOI: 10.17188/1206520
title: Materials Data on SmRhO3 by Materials Project

description: SmRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.72 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Rh–O bond distances ranging from 2.07–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OSm2Rh2 trigonal pyramids.
DOI: 10.17188/1206521
title: Materials Data on Na2BeF4 by Materials Project

description: Na2BeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 pentagonal pyramids that share corners with four equivalent NaF6 octahedra, corners with four equivalent NaF6 pentagonal pyramids, corners with four equivalent BeF4 tetrahedra, edges with two equivalent NaF6 octahedra, and an edgeedge with one BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–72°. There are a spread of Na–F bond distances ranging from 2.28–2.41 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 pentagonal pyramids, corners with two equivalent BeF4 tetrahedra, edges with two equivalent NaF6 octahedra, edges with two equivalent NaF6 pentagonal pyramids, and edges with two equivalent BeF4 tetrahedra. There are a spread of Na–F bond distances ranging from 2.28–2.36 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent NaF6 octahedra, corners with four equivalent NaF6 pentagonal pyramids, edges with two equivalent NaF6 octahedra, and an edgeedge with one NaF6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Be–F bond distances ranging from 1.56–1.59 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Be2+ atom.
DOI: 10.17188/1206522
title: Materials Data on Mg(RhO2)2 by Materials Project

description: MgRh2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–O bond lengths are 2.03 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.08 Å. O2- is bonded to one Mg2+ and three equivalent Rh3+ atoms to form a mixture of distorted edge and corner-sharing OMgRh3 trigonal pyramids.
DOI: 10.17188/1206523
title: Materials Data on Pu2O3 by Materials Project

description: Pu2O3 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Pu3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pu–O bond lengths are 2.33 Å. O2- is bonded to four equivalent Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra.
DOI: 10.17188/1206524
title: Materials Data on CuI4 by Materials Project

description: CuI4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CuI4 clusters. Cu is bonded in a tetrahedral geometry to four I atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Cu–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Cu atom. In the second I site, I is bonded in a single-bond geometry to one Cu atom. In the third I site, I is bonded in a single-bond geometry to one Cu atom.
DOI: 10.17188/1206525
title: Materials Data on SrZrO3 by Materials Project

description: SrZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent ZrO6 octahedra. All Sr–O bond lengths are 2.97 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1206526
title: Materials Data on RbO2 by Materials Project

description: RbO2 is Anatase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Rb is bonded to six equivalent O atoms to form a mixture of corner and edge-sharing RbO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.79 Å) and two longer (3.04 Å) Rb–O bond lengths. O is bonded in a T-shaped geometry to three equivalent Rb atoms.
DOI: 10.17188/1206527
title: Materials Data on Pu2S3 by Materials Project

description: Pu2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Pu3+ sites. In the first Pu3+ site, Pu3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing PuS8 hexagonal bipyramids. There are a spread of Pu–S bond distances ranging from 2.77–2.96 Å. In the second Pu3+ site, Pu3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing PuS8 hexagonal bipyramids. There are a spread of Pu–S bond distances ranging from 2.80–2.98 Å. In the third Pu3+ site, Pu3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing PuS8 hexagonal bipyramids. There are a spread of Pu–S bond distances ranging from 2.76–3.04 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pu3+ atoms to form a mixture of distorted corner, edge, and face-sharing SPu5 square pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Pu3+ atoms. In the third S2- site, S2- is bonded to five Pu3+ atoms to form a mixture of distorted corner, edge, and face-sharing SPu5 square pyramids.
DOI: 10.17188/1206528
title: Materials Data on Nb2SnO6 by Materials Project

description: SnNb2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of Nb–O bond distances ranging from 1.86–2.25 Å. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.20 Å) and two longer (2.40 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1206529
title: Materials Data on Ce(NiGe)2 by Materials Project

description: CeNi2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Ce–Ni bond lengths are 3.20 Å. All Ce–Ge bond lengths are 3.19 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.38 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.54 Å.
DOI: 10.17188/1206531
title: Materials Data on Ho2Al3Si2 by Materials Project

description: Ho2Al3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six Al and five equivalent Si atoms. There are a spread of Ho–Al bond distances ranging from 3.02–3.24 Å. There are a spread of Ho–Si bond distances ranging from 2.87–3.00 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to four equivalent Ho and two equivalent Si atoms. Both Al–Si bond lengths are 2.61 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and two equivalent Si atoms. Both Al–Si bond lengths are 2.72 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ho, three Al, and one Si atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1206532
title: Materials Data on Tb(NiGe)2 by Materials Project

description: TbNi2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Tb–Ni bond lengths are 3.19 Å. All Tb–Ge bond lengths are 3.15 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.36 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.53 Å.