cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751449
title: Materials Data on CaFe3(SiO3)4 by Materials Project

description: CaFe3(SiO3)4 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.73 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.24 Å. In the third Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one Si4+ atom.
DOI: 10.17188/1751450
title: Materials Data on NaB24S6(Br2O)12 by Materials Project

description: Na(SO2)6(BBr)24 crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of forty-eight bromoborane molecules and two Na(SO2)6 clusters. In each Na(SO2)6 cluster, Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.44 Å. S+1.17- is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+1.17- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+1.17- atom.
DOI: 10.17188/1751452
title: Materials Data on Ti3N4 by Materials Project

description: Ti3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.94 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ti4+ atoms.
DOI: 10.17188/1751453
title: Materials Data on Rb2LiTaBr6 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: 10.17188/1751454
title: Materials Data on Sr2MnNbO6 by Materials Project

description: Sr2MnNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent NbO6 octahedra, and faces with four equivalent MnO6 octahedra. All Sr–O bond lengths are 2.85 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Nb5+, and one Mn3+ atom.
DOI: 10.17188/1751455
title: Materials Data on LiNiO2 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: 10.17188/1751456
title: Materials Data on Mn3(OF2)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: 10.17188/1751457
title: Materials Data on MnSn3(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1751458
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.72–2.88 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.71–2.92 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 2.94 Å. There are a spread of Mg–Si bond distances ranging from 2.62–2.96 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.09 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.47 Å. In the fifth Si site, Si is bonded in a 5-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1751459
title: Materials Data on V2FeAgO7 by Materials Project

description: V2FeAgO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–3.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, two equivalent Fe3+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two V5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+, one Fe3+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+, one Fe3+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ag1+ atom.
DOI: 10.17188/1751460
title: Materials Data on Nd3TlTe6 by Materials Project

description: TlNd3Te6 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two neodymium molecules; four tellurium molecules; and one Nd2TlTe4 sheet oriented in the (0, 0, 1) direction. In the Nd2TlTe4 sheet, Nd3+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Nd–Te bond lengths are 2.88 Å. Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te2- atoms. All Tl–Te bond lengths are 3.44 Å. Te2- is bonded in a 2-coordinate geometry to one Nd3+, one Tl3+, and one Te2- atom. The Te–Te bond length is 3.28 Å.
DOI: 10.17188/1751461
title: Materials Data on K2SbAuCl6 by Materials Project

description: K2AuSbCl6 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 Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent SbCl6 octahedra. All K–Cl bond lengths are 3.78 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent SbCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.69 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.66 Å. Cl1- is bonded to four equivalent K1+, one Au1+, and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4SbAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1751462
title: Materials Data on LiCoPHO5 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: 10.17188/1751463
title: Materials Data on Ba2LiHg by Materials Project

description: LiBa2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiBa2Hg ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Ba atoms. Both Li–Ba bond lengths are 3.74 Å. Ba is bonded in a linear geometry to one Li and one Hg atom. The Ba–Hg bond length is 3.39 Å. Hg is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1751465
title: Materials Data on Mn3TeO8 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: 10.17188/1751467
title: Materials Data on Pb(SN)2 by Materials Project

description: Pb(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Pb(NS)2 clusters. Pb2+ is bonded in a 1-coordinate geometry to one N1+ and two equivalent S2- atoms. The Pb–N bond length is 2.27 Å. There are one shorter (2.78 Å) and one longer (2.93 Å) Pb–S bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.71 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Pb2+ and one S2- atom. The N–S bond length is 1.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one N1+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms.
DOI: 10.17188/1751468
title: Materials Data on ScV(SeO4)2 by Materials Project

description: ScV(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.02–2.24 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one V5+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Sc3+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se4+ atom.
DOI: 10.17188/1751469
title: Materials Data on Yb2P7Rh12 by Materials Project

description: Yb2Rh12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Yb is bonded to six equivalent Rh and six equivalent P atoms to form distorted YbP6Rh6 cuboctahedra that share corners with twelve equivalent RhP4 tetrahedra, edges with three equivalent RhP4 tetrahedra, and faces with two equivalent YbP6Rh6 cuboctahedra. There are three shorter (3.06 Å) and three longer (3.07 Å) Yb–Rh bond lengths. There are three shorter (3.02 Å) and three longer (3.03 Å) Yb–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Yb and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.33–2.55 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four equivalent YbP6Rh6 cuboctahedra, corners with seven equivalent RhP4 tetrahedra, an edgeedge with one YbP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.33–2.49 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 Yb and seven Rh atoms.
DOI: 10.17188/1751470
title: Materials Data on Pr2CoO4 by Materials Project

description: Pr2CoO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.80 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.28 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and two equivalent Co2+ atoms to form a mixture of distorted corner, edge, and face-sharing OPr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Co2+ atom.
DOI: 10.17188/1751471
title: Materials Data on MgZn by Materials Project

description: MgZn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing MgZn6 cuboctahedra. All Mg–Zn bond lengths are 2.88 Å. Zn is bonded to six equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing ZnMg6 cuboctahedra.
DOI: 10.17188/1751472
title: Materials Data on Co(N3Cl)2 by Materials Project

description: Co(N3Cl)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co4+ is bonded to six equivalent N+0.33- atoms to form CoN6 octahedra that share faces with eight equivalent ClN12 cuboctahedra. All Co–N bond lengths are 1.82 Å. N+0.33- is bonded in a single-bond geometry to one Co4+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.76 Å. Cl1- is bonded to twelve equivalent N+0.33- atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, and faces with four equivalent CoN6 octahedra.
DOI: 10.17188/1751473
title: Materials Data on NaRh(N2O3)4 by Materials Project

description: Na(NO2)6RhN2 is Heusler structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four ammonia molecules, two rhodium molecules, and two Na(NO2)6 clusters. In each Na(NO2)6 cluster, Na1+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.88–2.93 Å. There are five inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.23 Å. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.23 Å. In the third N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.23 Å. In the fourth N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.23 Å. In the fifth N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one N+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one N+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one N+2.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one N+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one N+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N+2.50+ atom.
DOI: 10.17188/1751474
title: Materials Data on GdMnGe2O7 by Materials Project

description: GdMnGe2O7 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.44 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.44 Å) Gd–O bond lengths. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with eight equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are four shorter (1.95 Å) and two longer (2.50 Å) Mn–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ge–O bond distances ranging from 1.75–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mn3+ and two equivalent Ge4+ atoms to form distorted corner-sharing OMn2Ge2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Mn3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Mn3+, and one Ge4+ atom.
DOI: 10.17188/1751476
title: Materials Data on Na3CoO3 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