cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666458
title: Materials Data on Ca10V3P3(O12F)2 by Materials Project

description: Ca10V3P3(O12F)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first 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 2.44–2.92 Å. In the second 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 2.40–2.89 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.95 Å. The Ca–F bond length is 2.34 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. The Ca–F bond length is 2.37 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1666459
title: Materials Data on TaMn2FeO6 by Materials Project

description: TaMn2FeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are three shorter (1.95 Å) and three longer (2.08 Å) Ta–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.41 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.31 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are three shorter (1.99 Å) and three longer (2.13 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, two Mn2+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Ta5+, two Mn2+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OTaMn2Fe tetrahedra.
DOI: 10.17188/1666460
title: Materials Data on MnH20C2S2(NO2)6 by Materials Project

description: MnH8(SO6)2(CN3H6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two guanidinium molecules and one MnH8(SO6)2 cluster. In the MnH8(SO6)2 cluster, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.25 Å) Mn–O bond lengths. There are four 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 0.99 Å. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. 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 single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and 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 water-like geometry to one Mn2+ and two H1+ atoms.
DOI: 10.17188/1666461
title: Materials Data on Ho3(Al3Ru)4 by Materials Project

description: Ho3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Ho–Ru bond lengths are 3.37 Å. There are a spread of Ho–Al bond distances ranging from 2.96–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.40 Å) and six longer (2.58 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.55–2.69 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Ho and two equivalent Ru atoms.
DOI: 10.17188/1666462
title: Materials Data on Y2Cl2O by Materials Project

description: Y2OCl2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Y2OCl2 cluster. Y is bonded in a linear geometry to one O and one Cl atom. The Y–O bond length is 2.07 Å. The Y–Cl bond length is 2.46 Å. O is bonded in a linear geometry to two equivalent Y atoms. Cl is bonded in a single-bond geometry to one Y atom.
DOI: 10.17188/1666463
title: Materials Data on Li2MnO3 by Materials Project

description: Li2MnO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with five equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. All Li–O bond lengths are 2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are two shorter (2.07 Å) and four longer (2.10 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.82–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn4+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to five Li1+ and one Mn4+ atom to form OLi5Mn octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn4+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 5–8°.
DOI: 10.17188/1666464
title: Materials Data on AcCe3 by Materials Project

description: AcCe3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Ce atoms to form AcCe12 cuboctahedra that share corners with six equivalent AcCe12 cuboctahedra, corners with twelve equivalent CeAc4Ce8 cuboctahedra, edges with eighteen equivalent CeAc4Ce8 cuboctahedra, faces with eight equivalent AcCe12 cuboctahedra, and faces with twelve equivalent CeAc4Ce8 cuboctahedra. There are six shorter (3.59 Å) and six longer (3.67 Å) Ac–Ce bond lengths. Ce is bonded to four equivalent Ac and eight equivalent Ce atoms to form CeAc4Ce8 cuboctahedra that share corners with four equivalent AcCe12 cuboctahedra, corners with fourteen equivalent CeAc4Ce8 cuboctahedra, edges with six equivalent AcCe12 cuboctahedra, edges with twelve equivalent CeAc4Ce8 cuboctahedra, faces with four equivalent AcCe12 cuboctahedra, and faces with sixteen equivalent CeAc4Ce8 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.37–3.81 Å.
DOI: 10.17188/1666465
title: Materials Data on Ti(FeSe2)2 by Materials Project

description: Ti(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded to five Se2- atoms to form corner-sharing TiSe5 square pyramids. There are a spread of Ti–Se bond distances ranging from 2.51–2.65 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to one Fe2+ and five Se2- atoms. The Fe–Fe bond length is 2.42 Å. There are a spread of Fe–Se bond distances ranging from 2.33–2.59 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Fe2+ and five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.44–2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and two Fe2+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and two Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe2+ atoms.
DOI: 10.17188/1666466
title: Materials Data on ZnH6(NO3)2 by Materials Project

description: ZnH4H2(NO3)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrogen molecules, eight nitric acid molecules, and four ZnH4 clusters. In each ZnH4 cluster, Zn2+ is bonded in a square co-planar geometry to four H1+ atoms. There are a spread of Zn–H bond distances ranging from 1.54–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1666468
title: Materials Data on Ba2SrUO6 by Materials Project

description: Ba2SrUO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.27 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Sr–O bond lengths are 2.48 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All U–O bond lengths are 2.10 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom.
DOI: 10.17188/1666469
title: Materials Data on BaYCoCuO5 by Materials Project

description: YBaCuCoO5 crystallizes in the tetragonal P4/nmm 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, faces with four equivalent CuO5 square pyramids, and faces with four equivalent CoO5 trigonal bipyramids. There are four shorter (2.76 Å) and eight longer (3.09 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Co3+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five equivalent CuO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There is one shorter (1.80 Å) and four longer (1.99 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent CoO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (1.98 Å) and one longer (2.31 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, one Co3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Co3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa4CoCu octahedra. The corner-sharing octahedral tilt angles are 5°.
DOI: 10.17188/1666470
title: Materials Data on EuH9C5(NO4)2 by Materials Project

description: EuC5H9(NO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.43–2.55 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one C2+ atom.
DOI: 10.17188/1666471
title: Materials Data on EuTmO3 by Materials Project

description: TmEuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–O bond lengths are 2.13 Å. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent TmO6 octahedra. All Eu–O bond lengths are 3.02 Å. O2- is bonded in a linear geometry to two equivalent Tm3+ and four equivalent Eu3+ atoms.
DOI: 10.17188/1666472
title: Materials Data on MnAg2SnSe4 by Materials Project

description: MnAg2SnSe4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.51–2.57 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent AgSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.70 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.59–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Mn2+, two equivalent Ag1+, and one Sn4+ atom to form corner-sharing SeMnAg2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Mn2+, two equivalent Ag1+, and one Sn4+ atom to form corner-sharing SeMnAg2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+, two equivalent Ag1+, and one Sn4+ atom to form corner-sharing SeMnAg2Sn tetrahedra.
DOI: 10.17188/1666473
title: Materials Data on AgAu3 by Materials Project

description: Au3Ag is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to eight Au+0.33- and four equivalent Ag1+ atoms to form distorted AuAg4Au8 cuboctahedra that share corners with twelve equivalent AuAg4Au8 cuboctahedra, edges with eight equivalent AgAu12 cuboctahedra, edges with sixteen AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with fourteen AuAg4Au8 cuboctahedra. There are four shorter (2.94 Å) and four longer (2.96 Å) Au–Au bond lengths. All Au–Ag bond lengths are 2.96 Å. In the second Au+0.33- site, Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Ag1+ atoms to form distorted AuAg4Au8 cuboctahedra that share corners with four equivalent AuAg4Au8 cuboctahedra, corners with eight equivalent AgAu12 cuboctahedra, edges with twenty-four AuAg4Au8 cuboctahedra, faces with six equivalent AgAu12 cuboctahedra, and faces with twelve AuAg4Au8 cuboctahedra. All Au–Ag bond lengths are 2.94 Å. Ag1+ is bonded to twelve Au+0.33- atoms to form AgAu12 cuboctahedra that share corners with four equivalent AgAu12 cuboctahedra, corners with eight equivalent AuAg4Au8 cuboctahedra, edges with eight equivalent AgAu12 cuboctahedra, edges with sixteen equivalent AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with fourteen AuAg4Au8 cuboctahedra.
DOI: 10.17188/1666474
title: Materials Data on V5P3 by Materials Project

description: V5P3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six equivalent P atoms. All V–P bond lengths are 2.46 Å. In the second V site, V is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of V–P bond distances ranging from 2.37–2.57 Å. P is bonded in a 9-coordinate geometry to nine V atoms.
DOI: 10.17188/1666475
title: Materials Data on LiMn2(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: 10.17188/1666476
title: Materials Data on V2Re2O11 by Materials Project

description: V2Re2O11 crystallizes in the orthorhombic Cmc2_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 ReO6 octahedra and a cornercorner with one ReO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ReO6 octahedra and corners with two equivalent ReO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–O bond distances ranging from 1.63–1.94 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to five O2- atoms to form ReO5 trigonal bipyramids that share a cornercorner with one ReO6 octahedra and corners with three VO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Re–O bond distances ranging from 1.72–2.09 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with four VO4 tetrahedra and a cornercorner with one ReO5 trigonal bipyramid. There are a spread of Re–O bond distances ranging from 1.72–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Re6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Re6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Re6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Re6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom.
DOI: 10.17188/1666477
title: Materials Data on Os(C2N3)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: 10.17188/1666478
title: Materials Data on FeBi25O39 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