cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679767
title: Materials Data on LiAs3H2O9 by Materials Project

description: LiAs3H2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent AsO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AsO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of As–O bond distances ranging from 1.67–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO6 octahedra and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with four AsO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.84–1.90 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent As5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.
DOI: 10.17188/1679768
title: Materials Data on Li2Fe(SiO3)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: 10.17188/1679769
title: Materials Data on K2Fe2B2O7 by Materials Project

description: K2Fe2B2O7 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.30 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.29 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.91 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.90 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.91 Å) Fe–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one B3+ atom.
DOI: 10.17188/1679770
title: Materials Data on Mn3CoAs2 by Materials Project

description: Mn3CoAs2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Co and four equivalent As atoms. All Mn–Co bond lengths are 2.61 Å. All Mn–As bond lengths are 2.47 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Co and five equivalent As atoms. Both Mn–Co bond lengths are 2.71 Å. There are one shorter (2.51 Å) and four longer (2.63 Å) Mn–As bond lengths. Co is bonded to eight Mn and four equivalent As atoms to form a mixture of face and corner-sharing CoMn8As4 cuboctahedra. All Co–As bond lengths are 2.47 Å. As is bonded in a 9-coordinate geometry to seven Mn and two equivalent Co atoms.
DOI: 10.17188/1679771
title: Materials Data on NaFe2H3(SO4)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: 10.17188/1679772
title: Materials Data on Ce2Mg5Au by Materials Project

description: Mg5Ce2Au crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to one Mg, four equivalent Ce, and three equivalent Au atoms. The Mg–Mg bond length is 3.23 Å. There are one shorter (3.11 Å) and three longer (3.19 Å) Mg–Ce bond lengths. All Mg–Au bond lengths are 3.11 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to three equivalent Mg, four equivalent Ce, and one Au atom. All Mg–Mg bond lengths are 3.17 Å. There are three shorter (3.09 Å) and one longer (3.18 Å) Mg–Ce bond lengths. The Mg–Au bond length is 3.05 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg and six equivalent Ce atoms. All Mg–Ce bond lengths are 3.59 Å. Ce is bonded in a 8-coordinate geometry to eleven Mg and three equivalent Au atoms. All Ce–Au bond lengths are 3.65 Å. Au is bonded in a body-centered cubic geometry to eight Mg and six equivalent Ce atoms.
DOI: 10.17188/1679773
title: Materials Data on LiO2 by Materials Project

description: LiO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four equivalent Li and two equivalent O atoms. Both O–O bond lengths are 1.75 Å. In the second O site, O is bonded in a 4-coordinate geometry to four equivalent Li and two equivalent O atoms.
DOI: 10.17188/1679774
title: Materials Data on Li5TiV3O8 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: 10.17188/1679775
title: Materials Data on K2ZnH12(SO7)2 by Materials Project

description: K2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Zn–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.68 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two O2- atoms. The O–O bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+, two H1+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom.
DOI: 10.17188/1679776
title: Materials Data on PtC2S2(O4F)2 by Materials Project

description: PtS2(O3F)2(CO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and four PtS2(O3F)2 clusters. In each PtS2(O3F)2 cluster, Pt6+ is bonded in a distorted L-shaped geometry to two O2- atoms. Both Pt–O bond lengths are 2.04 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.53 Å) S–O bond length. The S–F bond length is 1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one S2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1679778
title: Materials Data on SiHgP2 by Materials Project

description: HgSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four mercury molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.28 Å. P1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms.
DOI: 10.17188/1679779
title: Materials Data on SrGdCoO4 by Materials Project

description: GdSrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.70 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.69 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Gd3+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OSrGd4Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Gd3+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OSr4GdCo octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Co3+ atoms.
DOI: 10.17188/1679781
title: Materials Data on La2Mn3Sb3O14 by Materials Project

description: La2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with two equivalent LaO8 hexagonal bipyramids, edges with four equivalent MnO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are a spread of La–O bond distances ranging from 2.34–2.60 Å. In the second La3+ site, La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with two equivalent LaO8 hexagonal bipyramids, edges with four equivalent MnO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of La–O bond distances ranging from 2.39–2.61 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four LaO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.64 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent LaO8 hexagonal bipyramids, and edges with four equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are two shorter (1.98 Å) and four longer (2.10 Å) Mn–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent LaO8 hexagonal bipyramids, and edges with four equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are two shorter (1.99 Å) and four longer (2.02 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four LaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.95 Å) and four longer (2.03 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two equivalent Mn+2.33+ atoms to form corner-sharing OLa2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.33+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Mn+2.33+, and two Sb5+ atoms.
DOI: 10.17188/1679782
title: Materials Data on Li3(FeO2)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: 10.17188/1679783
title: Materials Data on Al5Se8 by Materials Project

description: Al5Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six Se+1.88- atoms to form AlSe6 octahedra that share corners with three equivalent AlSe4 tetrahedra and edges with six equivalent AlSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.66 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent Se+1.88- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Al–Se bond lengths are 2.45 Å. There are two inequivalent Se+1.88- sites. In the first Se+1.88- site, Se+1.88- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SeAl4 tetrahedra. In the second Se+1.88- site, Se+1.88- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms.
DOI: 10.17188/1679784
title: Materials Data on RbSrCl3 by Materials Project

description: RbSrCl3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.46 Å) and four longer (3.91 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.46 Å) and four longer (3.91 Å) Rb–Cl bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Cl1- atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are two shorter (2.88 Å) and four longer (2.89 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded to six Cl1- atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are two shorter (2.88 Å) and four longer (2.89 Å) Sr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Rb1+ and two Sr2+ atoms to form a mixture of distorted edge and corner-sharing ClRb2Sr2 tetrahedra.
DOI: 10.17188/1679786
title: Materials Data on Co3(BO3)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: 10.17188/1679787
title: Materials Data on Sn(NF3)2 by Materials Project

description: N2SnF6 is Calaverite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and one tetrafluorostannane;dihydrofluoride molecule.
DOI: 10.17188/1679788
title: Materials Data on CaSbPd2 by Materials Project

description: CaPd2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All Ca–Pd bond lengths are 2.94 Å. All Ca–Sb bond lengths are 3.40 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.94 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Pd atoms.
DOI: 10.17188/1679789
title: Materials Data on LiV4O5F7 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: 10.17188/1679791
title: Materials Data on H2 by Materials Project

description: H2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of two hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.74 Å.
DOI: 10.17188/1679794
title: Materials Data on Ba2PaInO6 by Materials Project

description: Ba2PaInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PaO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 3.09 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.17 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.19 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one In3+ atom.
DOI: 10.17188/1679795
title: Materials Data on Na3SbF6 by Materials Project

description: Na3SbF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form distorted NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent SbF6 octahedra. All Na–F bond lengths are 3.11 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent SbF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.23 Å. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 2.18 Å. F1- is bonded in a linear geometry to five Na1+ and one Sb3+ atom.
DOI: 10.17188/1679796
title: Materials Data on MnBiO3 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