cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653795
title: Materials Data on Ba8Si43Au3 by Materials Project

description: Ba8Au3Si43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.45–3.77 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.43–3.80 Å. Au+1.33+ is bonded in a tetrahedral geometry to four Si+0.47- atoms. All Au–Si bond lengths are 2.47 Å. There are nine inequivalent Si+0.47- sites. In the first Si+0.47- site, Si+0.47- is bonded to four Ba2+ and four Si+0.47- atoms to form distorted corner-sharing SiBa4Si4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si+0.47- site, Si+0.47- is bonded in a distorted single-bond geometry to three Ba2+, one Au+1.33+, and three Si+0.47- atoms. There are two shorter (2.40 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si+0.47- site, Si+0.47- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.47- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.46 Å. In the fourth Si+0.47- site, Si+0.47- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.47- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si+0.47- site, Si+0.47- is bonded in a distorted single-bond geometry to three Ba2+, one Au+1.33+, and three Si+0.47- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si+0.47- site, Si+0.47- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.41 Å. In the seventh Si+0.47- site, Si+0.47- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.34 Å. In the eighth Si+0.47- site, Si+0.47- is bonded in a 4-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.35 Å. In the ninth Si+0.47- site, Si+0.47- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1653796
title: Materials Data on TmCuSi by Materials Project

description: TmCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing TmSi6 pentagonal pyramids. All Tm–Si bond lengths are 2.99 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Tm3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1653797
title: Materials Data on Cs5Mo8P(H3O16)2 by Materials Project

description: Cs5Mo8PH4O31H2O crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four water molecules and one Cs5Mo8PH4O31 framework. In the Cs5Mo8PH4O31 framework, there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.44 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.47 Å. In the second Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.46 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are three 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 1.00 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. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Mo6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Mo6+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to four equivalent Mo6+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Mo6+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one Mo6+ atom.
DOI: 10.17188/1653798
title: Materials Data on InSeClO3 by Materials Project

description: InSeO3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two InSeO3Cl sheets oriented in the (0, 0, 1) direction. In3+ is bonded to four O2- and two equivalent Cl1- atoms to form edge-sharing InCl2O4 octahedra. There are two shorter (2.17 Å) and two longer (2.22 Å) In–O bond lengths. There are one shorter (2.56 Å) and one longer (2.57 Å) In–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.82 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.
DOI: 10.17188/1653799
title: Materials Data on CsPr2Cl7 by Materials Project

description: CsPr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.30–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–4.15 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.83–2.99 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.75–3.09 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.88–3.09 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Cs1+ and two Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Pr3+ atoms.
DOI: 10.5519/qd.d0ytvrue
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.17188/1653800
title: Materials Data on V7(CuS6)2 by Materials Project

description: V7(CuS6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.14+ sites. In the first V+3.14+ site, V+3.14+ is bonded to six S2- atoms to form VS6 octahedra that share a cornercorner with one VS6 octahedra, corners with five equivalent CuS6 octahedra, edges with six VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–S bond distances ranging from 2.32–2.49 Å. In the second V+3.14+ site, V+3.14+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four equivalent CuS6 octahedra, edges with six VS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.30–2.53 Å. In the third V+3.14+ site, V+3.14+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent VS6 octahedra, corners with three equivalent CuS6 octahedra, edges with six VS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.31–2.52 Å. In the fourth V+3.14+ site, V+3.14+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve VS6 octahedra, edges with two equivalent CuS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.38–2.45 Å. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve VS6 octahedra, an edgeedge with one VS6 octahedra, an edgeedge with one CuS6 octahedra, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cu–S bond distances ranging from 2.40–2.50 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three V+3.14+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three V+3.14+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four V+3.14+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four V+3.14+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four V+3.14+ and one Cu1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three V+3.14+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1653801
title: Materials Data on Fe6OF11 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: 10.17188/1653802
title: Materials Data on OsO2 by Materials Project

description: OsO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os4+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Os–O bond lengths are 2.02 Å. O2- is bonded in a trigonal planar geometry to three equivalent Os4+ atoms.
DOI: 10.17188/1653804
title: Materials Data on SmAlGa by Materials Project

description: SmGaAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Ga and six equivalent Al atoms to form a mixture of edge and face-sharing SmAl6Ga6 cuboctahedra. All Sm–Ga bond lengths are 3.21 Å. All Sm–Al bond lengths are 3.21 Å. Ga is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Al atoms. All Ga–Al bond lengths are 2.55 Å. Al is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Ga atoms.
DOI: 10.17188/1653805
title: Materials Data on Eu2PCl by Materials Project

description: Eu2PCl is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to two equivalent P3- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing EuP2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Eu–P bond lengths are 2.95 Å. All Eu–Cl bond lengths are 3.00 Å. In the second Eu2+ site, Eu2+ is bonded to four equivalent P3- and two equivalent Cl1- atoms to form EuP4Cl2 octahedra that share corners with six equivalent EuP4Cl2 octahedra and edges with twelve EuP2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–P bond lengths are 3.00 Å. Both Eu–Cl bond lengths are 2.95 Å. P3- is bonded to six Eu2+ atoms to form PEu6 octahedra that share corners with six equivalent PEu6 octahedra, edges with four equivalent PEu6 octahedra, and edges with eight equivalent ClEu6 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to six Eu2+ atoms to form ClEu6 octahedra that share corners with six equivalent ClEu6 octahedra, edges with four equivalent ClEu6 octahedra, and edges with eight equivalent PEu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1653806
title: Materials Data on MgGa5 by Materials Project

description: MgGa5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ga atoms to form MgGa12 cuboctahedra that share corners with six equivalent MgGa12 cuboctahedra, corners with twelve equivalent GaMg3Ga9 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve equivalent GaMg2Ga10 cuboctahedra, and faces with twenty GaMg2Ga10 cuboctahedra. All Mg–Ga bond lengths are 2.98 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Mg and ten Ga atoms to form distorted GaMg2Ga10 cuboctahedra that share corners with eighteen equivalent GaMg2Ga10 cuboctahedra, edges with four equivalent MgGa12 cuboctahedra, edges with fourteen GaMg2Ga10 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg2Ga10 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.96–2.99 Å. In the second Ga site, Ga is bonded to three equivalent Mg and nine Ga atoms to form distorted GaMg3Ga9 cuboctahedra that share corners with six equivalent MgGa12 cuboctahedra, corners with twelve equivalent GaMg3Ga9 cuboctahedra, edges with eighteen GaMg2Ga10 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg2Ga10 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å.
DOI: 10.17188/1653807
title: Materials Data on BaCrCu3Se4 by Materials Project

description: BaCrCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent CrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.00 Å. Cr3+ is bonded to four equivalent Se2- atoms to form CrSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Cr–Se bond lengths are 2.35 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.58 Å. Se2- is bonded to one Ba2+, one Cr3+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeBaCrCu3 trigonal bipyramids.
DOI: 10.17188/1653808
title: Materials Data on MgV3O8 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: 10.5519/qd.yrk2vvri
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.17188/1653809
title: Materials Data on Cs3CoF6 by Materials Project

description: Cs3CoF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent CoF6 octahedra. All Cs–F bond lengths are 3.41 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.95 Å. F1- is bonded in a 2-coordinate geometry to five Cs1+ and one Co3+ atom.
DOI: 10.17188/1653811
title: Materials Data on Rb2LaCl5 by Materials Project

description: Rb2LaCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.59 Å. La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.83–2.92 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one La3+ atom to form distorted corner-sharing ClRb4La trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent La3+ atoms.
DOI: 10.17188/1653812
title: Materials Data on K2EuAuCl6 by Materials Project

description: K2EuAuCl6 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 EuCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.82 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 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 Eu–Cl bond lengths are 2.73 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.66 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Eu3+, and one Au1+ atom.
DOI: 10.17188/1653813
title: Materials Data on KUH3SO8 by Materials Project

description: KUH3SO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to one H1+ and ten O2- atoms. The K–H bond length is 3.01 Å. There are a spread of K–O bond distances ranging from 2.70–3.38 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.53 Å. There are three 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 K1+ and one O2- atom. The H–O bond length is 1.00 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+, one U6+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one U6+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one H1+ atom.
DOI: 10.17188/1653814
title: Materials Data on Na2CeF6 by Materials Project

description: Na2CeF6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.33 Å) and three longer (2.44 Å) Na–F bond lengths. Ce4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.21 Å) and six longer (2.43 Å) Ce–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing FNa2Ce2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ce4+ atom.