cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665670
title: Materials Data on K3PO3F2 by Materials Project

description: K3PO3F2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are two shorter (2.68 Å) and four longer (3.02 Å) K–O bond lengths. Both K–F bond lengths are 2.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. All K–O bond lengths are 3.02 Å. There are two shorter (2.66 Å) and two longer (2.74 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.70 Å) and two longer (3.04 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.64–3.12 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 3.06–3.12 Å. There are two shorter (2.79 Å) and two longer (3.11 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second F1- site, F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 2–29°.
DOI: 10.17188/1665671
title: Materials Data on Ni3OF5 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: 10.17188/1665672
title: Materials Data on KMgNbO15 by Materials Project

description: KMgNbO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.62–3.18 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.34 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.00 Å) and two longer (2.31 Å) Mg–O bond lengths. Nb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.15 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. The O–O bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nb and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.43 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. The O–O bond length is 1.38 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.37 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom.
DOI: 10.17188/1665673
title: Materials Data on KSi by Materials Project

description: KSi crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight equivalent Si atoms. There are a spread of K–Si bond distances ranging from 3.51–3.64 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are a spread of K–Si bond distances ranging from 3.50–3.65 Å. Si is bonded in a 10-coordinate geometry to seven K and three equivalent Si atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths.
DOI: 10.17188/1665674
title: Materials Data on Na3TlBr6 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: 10.17188/1665675
title: Materials Data on CaLa2Mn3O9 by Materials Project

description: CaLa2Mn3O9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.40 Å) and six longer (2.80 Å) Ca–O bond lengths. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.77 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.98 Å) and three longer (2.00 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Mn–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two equivalent Mn+3.33+ atoms.
DOI: 10.17188/1665676
title: Materials Data on Mg2Sb by Materials Project

description: Mg2Sb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are three shorter (3.05 Å) and two longer (3.28 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Sb atoms. There are two shorter (3.12 Å) and two longer (3.19 Å) Mg–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1665677
title: Materials Data on CaNdMn2O6 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: 10.17188/1665679
title: Materials Data on FeOF 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: 10.17188/1665680
title: Materials Data on Yb5Se7 by Materials Project

description: Yb5Se7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Yb+2.80+ sites. In the first Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, edges with five YbSe6 octahedra, and edges with five YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–79°. There are a spread of Yb–Se bond distances ranging from 2.79–3.05 Å. In the second Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, edges with five YbSe6 octahedra, and edges with five YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–79°. There are a spread of Yb–Se bond distances ranging from 2.79–3.05 Å. In the third Yb+2.80+ site, Yb+2.80+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with six YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Yb–Se bond distances ranging from 2.86–3.33 Å. In the fourth Yb+2.80+ site, Yb+2.80+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with six YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Yb–Se bond distances ranging from 2.86–3.34 Å. In the fifth Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two YbSe6 octahedra, corners with eight YbSe7 pentagonal bipyramids, edges with two equivalent YbSe6 octahedra, and edges with two YbSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 79°. There are a spread of Yb–Se bond distances ranging from 2.80–3.01 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.80+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.80+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.80+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.80+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Yb+2.80+ and one Se2- atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Yb+2.80+ and one Se2- atom. In the seventh Se2- site, Se2- is bonded to six Yb+2.80+ atoms to form edge-sharing SeYb6 octahedra.
DOI: 10.17188/1665681
title: Materials Data on UGaPd by Materials Project

description: UPdGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Pd and six Ga atoms. There are four shorter (2.95 Å) and one longer (2.98 Å) U–Pd bond lengths. There are two shorter (3.14 Å) and four longer (3.33 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Pd and six Ga atoms. There are four shorter (2.95 Å) and one longer (2.98 Å) U–Pd bond lengths. There are two shorter (3.13 Å) and four longer (3.34 Å) U–Ga bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six U and three Ga atoms. There are two shorter (2.71 Å) and one longer (2.72 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are four shorter (2.67 Å) and two longer (2.68 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six U, four Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six U, four Pd, and two Ga atoms. The Ga–Ga bond length is 2.85 Å.
DOI: 10.17188/1665684
title: Materials Data on VCoO3 by Materials Project

description: CoVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent CoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.89 Å. Co2+ is bonded to twelve equivalent O2- atoms to form CoO12 cuboctahedra that share corners with twelve equivalent CoO12 cuboctahedra, faces with six equivalent CoO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Co–O bond lengths are 2.67 Å. O2- is bonded in a distorted linear geometry to two equivalent V4+ and four equivalent Co2+ atoms.
DOI: 10.17188/1665685
title: Materials Data on Cu5(SO9)2 by Materials Project

description: CuO4(Cu2SO7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuO4 cluster and one Cu2SO7 sheet oriented in the (0, 0, 1) direction. In the CuO4 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.83 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the Cu2SO7 sheet, there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.49 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.45 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.45 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to three Cu and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1665686
title: Materials Data on Pr3BBr3 by Materials Project

description: Pr3BBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent B and four equivalent Br atoms to form a mixture of edge and corner-sharing PrB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. Both Pr–B bond lengths are 2.75 Å. There are two shorter (3.06 Å) and two longer (3.17 Å) Pr–Br bond lengths. B is bonded to six equivalent Pr atoms to form edge-sharing BPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.
DOI: 10.17188/1665687
title: Materials Data on PrHf2F11 by Materials Project

description: PrHf2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.40 Å) and four longer (2.41 Å) Pr–F bond lengths. Hf4+ is bonded to seven F1- atoms to form distorted corner-sharing HfF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.03–2.10 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Hf4+ atom.
DOI: 10.17188/1665688
title: Materials Data on NaSmP2H4CO7 by Materials Project

description: NaSmCP2H4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.75 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.64 Å. C4- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+, one Sm3+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sm3+, and one P5+ atom.
DOI: 10.17188/1665689
title: Materials Data on Zn2Ga2S5 by Materials Project

description: Zn2Ga2S5 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zn2Ga2S5 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent ZnS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.47 Å) and three longer (2.61 Å) Zn–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.21 Å) and three longer (2.36 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Zn2+ atoms to form SZn6 octahedra that share corners with six equivalent SZn3Ga tetrahedra, edges with six equivalent SZn6 octahedra, and edges with six equivalent SZn3Ga tetrahedra. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form distorted SZn3Ga tetrahedra that share corners with three equivalent SZn6 octahedra, corners with six equivalent SZn3Ga tetrahedra, and edges with three equivalent SZn6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1665690
title: Materials Data on Dy2NiB10 by Materials Project

description: Dy2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to two equivalent Ni and twenty B atoms. Both Dy–Ni bond lengths are 3.08 Å. There are a spread of Dy–B bond distances ranging from 2.85–2.98 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Dy and eight B atoms. There are a spread of Ni–B bond distances ranging from 2.09–2.13 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Dy, one Ni, and four B atoms. There are a spread of B–B bond distances ranging from 1.66–1.76 Å. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Dy and five B atoms. There are a spread of B–B bond distances ranging from 1.65–1.74 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Dy, one Ni, and four B atoms. Both B–B bond lengths are 1.76 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four equivalent Dy, one Ni, and four B atoms. The B–B bond length is 1.65 Å.
DOI: 10.17188/1665691
title: Materials Data on CsU2F9 by Materials Project

description: CsU2F9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.13 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.23–2.45 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.10–2.47 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two U4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two U4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two U4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two U4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ and two U4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom.
DOI: 10.17188/1665692
title: Materials Data on Li3Co2OF5 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