cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653466
title: Materials Data on Ba3Ta4NbO15 by Materials Project

description: Ba3Ta4NbO15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.85 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.86 Å) and four longer (2.89 Å) Ba–O bond lengths. Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five equivalent TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are two shorter (2.01 Å) and four longer (2.03 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ta+4.75+, and one Nb5+ atom.
DOI: 10.17188/1653467
title: Materials Data on EuZnGa by Materials Project

description: EuZnGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ga atoms. There are a spread of Eu–Zn bond distances ranging from 3.16–3.42 Å. There are a spread of Eu–Ga bond distances ranging from 3.19–3.42 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Eu, one Zn, and three equivalent Ga atoms. The Zn–Zn bond length is 2.70 Å. There are two shorter (2.67 Å) and one longer (2.90 Å) Zn–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Zn, and one Ga atom. The Ga–Ga bond length is 2.65 Å.
DOI: 10.17188/1653468
title: Materials Data on BaLa2Fe2O7 by Materials Project

description: La2BaFe2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.83 Å) and eight longer (2.99 Å) Ba–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.87 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five equivalent La3+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1653469
title: Materials Data on K3TlCl6 by Materials Project

description: K3TlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All K–Cl bond lengths are 3.95 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.96 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.61 Å. Cl1- is bonded in a linear geometry to five K1+ and one Tl3+ atom.
DOI: 10.17188/1653470
title: Materials Data on Cr2CuS4 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: 10.17188/1653471
title: Materials Data on Li9V5(Si5O16)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: 10.17188/1653472
title: Materials Data on Li5V4O8 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: 10.17188/1653473
title: Materials Data on RbMg6Mn by Materials Project

description: RbMg6Mn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Mn atoms to form a mixture of face and corner-sharing RbMg10Mn2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.27–3.64 Å. Both Rb–Mn bond lengths are 3.54 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Rb, one Mg, and one Mn atom. The Mg–Mg bond length is 3.32 Å. The Mg–Mn bond length is 2.67 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Mn atoms. There are two shorter (3.18 Å) and four longer (3.25 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Rb, two equivalent Mg, and two equivalent Mn atoms. Both Mg–Mn bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and two equivalent Mg atoms. Mn is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms.
DOI: 10.17188/1653474
title: Materials Data on AcCuO2F by Materials Project

description: AcCuO2F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ac3+ is bonded to four equivalent O2- and four equivalent F1- atoms to form distorted AcO4F4 cuboctahedra that share corners with four equivalent AcO4F4 cuboctahedra, edges with six equivalent AcO4F4 cuboctahedra, and edges with eight equivalent CuO4F2 octahedra. All Ac–O bond lengths are 2.62 Å. All Ac–F bond lengths are 2.82 Å. Cu2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with six equivalent CuO4F2 octahedra and edges with eight equivalent AcO4F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Cu–O bond lengths are 2.03 Å. Both Cu–F bond lengths are 2.04 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ac3+ and two equivalent Cu2+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Ac3+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1653475
title: Materials Data on V5BiO10 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: 10.17188/1653477
title: Materials Data on Sr3C3N5 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: 10.17188/1653478
title: Materials Data on Er2Al by Materials Project

description: AlEr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to six equivalent Er and five equivalent Al atoms. There are a spread of Er–Er bond distances ranging from 3.39–3.55 Å. There are a spread of Er–Al bond distances ranging from 3.03–3.44 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to eight Er and five equivalent Al atoms. Both Er–Er bond lengths are 3.35 Å. There are a spread of Er–Al bond distances ranging from 3.14–3.49 Å. Al is bonded in a 10-coordinate geometry to ten Er atoms.
DOI: 10.17188/1653479
title: Materials Data on CaSm4Tm4O12 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: 10.17188/1653480
title: Materials Data on K(Ti3Se4)4 by Materials Project

description: K(Ti3Se4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. All K–Se bond lengths are 3.41 Å. There are six inequivalent Ti+2.58+ sites. In the first Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.57–2.67 Å. In the second Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.68 Å. In the third Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. In the fourth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. In the fifth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. In the sixth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the seventh Se2- site, Se2- is bonded to six Ti+2.58+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to six Ti+2.58+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.
DOI: 10.17188/1653481
title: Materials Data on Na9Hg by Materials Project

description: (Na)3Na6Hg crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of six sodium molecules and one Na6Hg sheet oriented in the (0, 0, 1) direction. In the Na6Hg sheet, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted single-bond geometry to one Na and one Hg atom. The Na–Na bond length is 3.29 Å. The Na–Hg bond length is 3.39 Å. In the second Na site, Na is bonded in a linear geometry to two equivalent Na atoms. Hg is bonded in a distorted rectangular see-saw-like geometry to four equivalent Na atoms.
DOI: 10.17188/1653482
title: Materials Data on LiFeSiO4 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: 10.17188/1653483
title: Materials Data on NiPtO2 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: 10.17188/1653484
title: Materials Data on Ti5AgSn3 by Materials Project

description: Ti5AgSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to two equivalent Ag and five equivalent Sn atoms. Both Ti–Ag bond lengths are 2.79 Å. There are a spread of Ti–Sn bond distances ranging from 2.78–2.90 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.82 Å. All Ti–Sn bond lengths are 2.97 Å. Ag is bonded in a 6-coordinate geometry to six equivalent Ti atoms. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1653485
title: Materials Data on Na3In by Materials Project

description: Na3In is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing NaNa4In4 tetrahedra. All Na–Na bond lengths are 3.38 Å. All Na–In bond lengths are 3.38 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. In is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
DOI: 10.17188/1653487
title: Materials Data on Li2Ti6O13 by Materials Project

description: Li2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.52 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Ti–O bond distances ranging from 1.85–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ti–O bond distances ranging from 1.78–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms.
DOI: 10.17188/1653488
title: Materials Data on Li4Co5SnO12 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: 10.17188/1653489
title: Materials Data on CoBi6(SO8)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: 10.17188/1653490
title: Materials Data on Li2SnPd by Materials Project

description: Li2PdSn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pd and six equivalent Sn atoms to form distorted LiSn6Pd4 tetrahedra that share corners with six equivalent LiSn6Pd4 tetrahedra, edges with twelve equivalent LiSn4Pd6 tetrahedra, and faces with sixteen LiSn6Pd4 tetrahedra. All Li–Pd bond lengths are 2.77 Å. All Li–Sn bond lengths are 3.19 Å. In the second Li site, Li is bonded to six equivalent Pd and four equivalent Sn atoms to form distorted LiSn4Pd6 tetrahedra that share corners with six equivalent LiSn4Pd6 tetrahedra, edges with twelve equivalent LiSn6Pd4 tetrahedra, and faces with sixteen LiSn6Pd4 tetrahedra. All Li–Pd bond lengths are 3.19 Å. All Li–Sn bond lengths are 2.77 Å. Pd is bonded in a 8-coordinate geometry to ten Li and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. Sn is bonded in a 8-coordinate geometry to ten Li and four equivalent Pd atoms.
DOI: 10.17188/1653491
title: Materials Data on Mg6BMo by Materials Project

description: Mg6MoB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mo, and one B atom. There are a spread of Mg–Mg bond distances ranging from 2.79–3.03 Å. There are one shorter (3.02 Å) and one longer (3.06 Å) Mg–Mo bond lengths. The Mg–B bond length is 2.93 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mo, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.74–3.23 Å. Both Mg–Mo bond lengths are 2.94 Å. Both Mg–B bond lengths are 2.92 Å. In the third Mg site, Mg is bonded in a distorted bent 120 degrees geometry to eight Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.84 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.84 Å. Mo is bonded to ten Mg and two equivalent B atoms to form a mixture of face and corner-sharing MoMg10B2 cuboctahedra. Both Mo–B bond lengths are 2.80 Å. B is bonded in a 10-coordinate geometry to eight Mg and two equivalent Mo atoms.
DOI: 10.17188/1653492
title: Materials Data on K(Nb3S4)2 by Materials Project

description: K(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.23 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
DOI: 10.17188/1653493
title: Materials Data on Rb2YInI6 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: 10.17188/1653494
title: Materials Data on Li3Co2Si3O10 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: 10.17188/1653495
title: Materials Data on Gd2P7Rh12 by Materials Project

description: Gd2Rh12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Gd is bonded to six equivalent Rh and six equivalent P atoms to form distorted GdP6Rh6 cuboctahedra that share corners with twelve equivalent RhP4 tetrahedra, edges with three equivalent RhP4 tetrahedra, and faces with two equivalent GdP6Rh6 cuboctahedra. All Gd–Rh bond lengths are 3.06 Å. There are three shorter (3.03 Å) and three longer (3.04 Å) Gd–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Gd and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.34–2.58 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four equivalent GdP6Rh6 cuboctahedra, corners with seven equivalent RhP4 tetrahedra, an edgeedge with one GdP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.34–2.50 Å. There are two inequivalent P sites. In the first P site, P is bonded in a distorted octahedral geometry to six equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Rh atoms.
DOI: 10.17188/1653496
title: Materials Data on LiAlSiH2O5 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