cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746812
title: Materials Data on ZrCu by Materials Project

description: CuZr crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.68–2.99 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–2.88 Å. In the third Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.91 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to seven Zr and three Cu atoms. There are one shorter (2.62 Å) and two longer (2.66 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to seven Zr and three Cu atoms. Both Cu–Cu bond lengths are 2.58 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Zr and two Cu atoms.
DOI: 10.17188/1746813
title: Materials Data on CeFeNi4 by Materials Project

description: CeFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to three equivalent Fe and fifteen Ni atoms. All Ce–Fe bond lengths are 2.86 Å. There are three shorter (2.86 Å) and twelve longer (3.20 Å) Ce–Ni bond lengths. Fe is bonded to three equivalent Ce and nine Ni atoms to form distorted FeCe3Ni9 cuboctahedra that share corners with twenty-one NiCe3Fe3Ni6 cuboctahedra, edges with six equivalent FeCe3Ni9 cuboctahedra, faces with two equivalent FeCe3Ni9 cuboctahedra, and faces with twenty-one NiCe3Fe3Ni6 cuboctahedra. There are six shorter (2.48 Å) and three longer (2.86 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ce, three equivalent Fe, and six equivalent Ni atoms to form distorted NiCe3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeCe3Ni9 cuboctahedra, corners with twelve equivalent NiCe4Fe2Ni6 cuboctahedra, edges with six equivalent NiCe3Fe3Ni6 cuboctahedra, faces with three equivalent FeCe3Ni9 cuboctahedra, and faces with twenty NiCe3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent Ce, two equivalent Fe, and six Ni atoms to form NiCe4Fe2Ni6 cuboctahedra that share corners with four equivalent FeCe3Ni9 cuboctahedra, corners with twenty NiCe3Fe3Ni6 cuboctahedra, edges with ten equivalent NiCe4Fe2Ni6 cuboctahedra, faces with six equivalent FeCe3Ni9 cuboctahedra, and faces with sixteen NiCe3Fe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths.
DOI: 10.17188/1746814
title: Materials Data on KMg6V by Materials Project

description: KMg6V crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to two equivalent K and twelve Mg atoms. Both K–K bond lengths are 3.46 Å. There are a spread of K–Mg bond distances ranging from 3.57–3.84 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form a mixture of distorted corner and face-sharing MgK2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.46 Å. In the second Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form a mixture of distorted corner and face-sharing MgK2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.46 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, four Mg, and two equivalent V atoms. Both Mg–V bond lengths are 2.88 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, four Mg, and two equivalent V atoms. Both Mg–V bond lengths are 2.85 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, four Mg, and two equivalent V atoms. Both Mg–V bond lengths are 2.86 Å. V is bonded in a body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1746815
title: Materials Data on LiAlVO4 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: 10.17188/1746816
title: Materials Data on CeSiGePd2 by Materials Project

description: CePd2GeSi crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Pd, four equivalent Ge, and four equivalent Si atoms. There are four shorter (3.26 Å) and four longer (3.37 Å) Ce–Pd bond lengths. All Ce–Ge bond lengths are 3.22 Å. All Ce–Si bond lengths are 3.26 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Ce, two equivalent Ge, and two equivalent Si atoms. Both Pd–Ge bond lengths are 2.57 Å. Both Pd–Si bond lengths are 2.45 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Pd, and one Si atom. The Ge–Si bond length is 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Pd, and one Ge atom.
DOI: 10.17188/1746818
title: Materials Data on Li3Fe(Si2O5)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: 10.17188/1746820
title: Materials Data on TaBeOs2 by Materials Project

description: BeTaOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeTaOs2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Os atoms. Both Be–Os bond lengths are 2.25 Å. Ta is bonded in a linear geometry to two equivalent Os atoms. Both Ta–Os bond lengths are 2.24 Å. Os is bonded in a linear geometry to one Be and one Ta atom.
DOI: 10.17188/1746821
title: Materials Data on CrNi(PO4)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: 10.17188/1746822
title: Materials Data on SN by Materials Project

description: NS is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NS sheet oriented in the (0, 0, 1) direction. N1+ is bonded to four equivalent S1- atoms to form a mixture of distorted corner and edge-sharing NS4 trigonal pyramids. All N–S bond lengths are 1.93 Å. S1- is bonded in a distorted see-saw-like geometry to four equivalent N1+ atoms.
DOI: 10.17188/1746823
title: Materials Data on MgSn3 by Materials Project

description: MgSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Sn atoms to form MgSn12 cuboctahedra that share corners with four equivalent MgSn12 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with sixteen equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with eight equivalent SnMg4Sn8 cuboctahedra. There are four shorter (3.26 Å) and eight longer (3.38 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Mg and eight equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded to four equivalent Mg and eight Sn atoms to form distorted SnMg4Sn8 cuboctahedra that share corners with twelve equivalent SnMg4Sn8 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with eight equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with ten equivalent SnMg4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.26 Å.
DOI: 10.17188/1746824
title: Materials Data on Nb3AlFe8 by Materials Project

description: Nb3Fe8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Fe, and three equivalent Al atoms. The Nb–Nb bond length is 2.94 Å. There are six shorter (2.78 Å) and six longer (2.80 Å) Nb–Fe bond lengths. All Nb–Al bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. All Nb–Nb bond lengths are 2.97 Å. There are nine shorter (2.78 Å) and three longer (2.87 Å) Nb–Fe bond lengths. In the third Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Fe, and one Al atom. There are a spread of Nb–Fe bond distances ranging from 2.74–2.92 Å. The Nb–Al bond length is 2.86 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Al atoms to form FeNb3Al3Fe6 cuboctahedra that share corners with twelve FeNb4Al2Fe6 cuboctahedra, edges with six equivalent FeNb3Al3Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.42 Å) Fe–Fe bond lengths. All Fe–Al bond lengths are 2.77 Å. In the second Fe site, Fe is bonded to six Nb and six Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve FeNb4Al2Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeNb3Al3Fe6 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Nb, six Fe, and two equivalent Al atoms to form FeNb4Al2Fe6 cuboctahedra that share corners with eighteen FeNb3Al3Fe6 cuboctahedra, edges with six FeNb5AlFe6 cuboctahedra, and faces with eighteen FeNb3Al3Fe6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.40 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.79 Å. In the fourth Fe site, Fe is bonded to five Nb, six Fe, and one Al atom to form FeNb5AlFe6 cuboctahedra that share corners with eighteen FeNb3Al3Fe6 cuboctahedra, edges with six FeNb5AlFe6 cuboctahedra, and faces with eighteen FeNb3Al3Fe6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Fe–Fe bond lengths. The Fe–Al bond length is 2.78 Å. Al is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms.
DOI: 10.17188/1746825
title: Materials Data on Cs3Li2Al(MoO4)4 by Materials Project

description: Cs3Li2Al(MoO4)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight CsO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with two equivalent AlO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.35–3.54 Å. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent CsO12 cuboctahedra, edges with four equivalent LiO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.38–3.49 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four CsO12 cuboctahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Li–O bond length. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CsO12 cuboctahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and edges with three CsO12 cuboctahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent CsO12 cuboctahedra. All Al–O bond lengths are 1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Mo6+ atom.
DOI: 10.17188/1746826
title: Materials Data on Pr2UP3 by Materials Project

description: UPr2P3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U3+ is bonded to six P3- atoms to form UP6 octahedra that share corners with two equivalent UP6 octahedra, corners with four equivalent PrP6 octahedra, edges with two equivalent UP6 octahedra, and edges with ten equivalent PrP6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.80 Å) and two longer (2.91 Å) U–P bond lengths. Pr3+ is bonded to six P3- atoms to form PrP6 octahedra that share corners with two equivalent UP6 octahedra, corners with four equivalent PrP6 octahedra, edges with five equivalent UP6 octahedra, and edges with seven equivalent PrP6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Pr–P bond distances ranging from 2.91–3.01 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to two equivalent U3+ and four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing PPr4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second P3- site, P3- is bonded to two equivalent U3+ and four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing PPr4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1746828
title: Materials Data on K2LiRuF6 by Materials Project

description: K2LiRuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent RuF6 octahedra. All K–F bond lengths are 2.90 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent RuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.08 Å. Ru3+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ru3+ atom.
DOI: 10.17188/1746829
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.33 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.90–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1746830
title: Materials Data on Ca3Ti(FeO4)2 by Materials Project

description: Ca3TiFe2O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.99 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent TiO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ti4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Fe3+ atom.
DOI: 10.17188/1746831
title: Materials Data on Li2Mn3(BO3)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: 10.17188/1746832
title: Materials Data on Ca(CuAs)2 by Materials Project

description: Ca(CuAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ca–As bond lengths are 3.19 Å. Cu2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.47 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Cu2+, and one As3- atom. The As–As bond length is 2.64 Å.
DOI: 10.17188/1746833
title: Materials Data on YbMg2 by Materials Project

description: Mg2Yb is Cubic Laves structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Yb atoms to form a mixture of edge, face, and corner-sharing MgYb6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. All Mg–Yb bond lengths are 3.63 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Yb atoms to form a mixture of edge, face, and corner-sharing MgYb6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are four shorter (3.62 Å) and two longer (3.64 Å) Mg–Yb bond lengths. Yb is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Yb atoms. There are one shorter (3.78 Å) and three longer (3.79 Å) Yb–Yb bond lengths.
DOI: 10.17188/1746834
title: Materials Data on H3W by Materials Project

description: WH3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one WH3 sheet oriented in the (0, 0, 1) direction. W3+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of W–H bond distances ranging from 1.81–2.36 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a water-like geometry to two equivalent W3+ atoms. In the second H1- site, H1- is bonded in a water-like geometry to two equivalent W3+ atoms. In the third H1- site, H1- is bonded in a 5-coordinate geometry to five equivalent W3+ atoms.
DOI: 10.17188/1746835
title: Materials Data on Li2FeNi3O8 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