cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741523
title: Materials Data on Li3V4NiO12 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: 10.17188/1741524
title: Materials Data on K2PrAuCl6 by Materials Project

description: K2PrAuCl6 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 PrCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.87 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 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 Pr–Cl bond lengths are 2.74 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent PrCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.74 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Pr3+, and one Au1+ atom.
DOI: 10.17188/1741526
title: Materials Data on Hf2Cr3Si by Materials Project

description: Hf2Cr3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Cr and three equivalent Si atoms. There are six shorter (2.93 Å) and three longer (2.94 Å) Hf–Cr bond lengths. All Hf–Si bond lengths are 2.93 Å. Cr is bonded to six equivalent Hf, four equivalent Cr, and two equivalent Si atoms to form CrHf6Cr4Si2 cuboctahedra that share corners with four equivalent SiHf6Cr6 cuboctahedra, corners with fourteen equivalent CrHf6Cr4Si2 cuboctahedra, edges with six equivalent CrHf6Cr4Si2 cuboctahedra, faces with six equivalent SiHf6Cr6 cuboctahedra, and faces with twelve equivalent CrHf6Cr4Si2 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.58 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.55 Å. Si is bonded to six equivalent Hf and six equivalent Cr atoms to form SiHf6Cr6 cuboctahedra that share corners with twelve equivalent CrHf6Cr4Si2 cuboctahedra, edges with six equivalent SiHf6Cr6 cuboctahedra, faces with two equivalent SiHf6Cr6 cuboctahedra, and faces with eighteen equivalent CrHf6Cr4Si2 cuboctahedra.
DOI: 10.17188/1741527
title: Materials Data on Mg5Ge by Materials Project

description: Mg5Ge crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ge atoms to form distorted MgMg8Ge4 cuboctahedra that share corners with eighteen MgMg8Ge4 cuboctahedra, edges with six MgMg10Ge2 cuboctahedra, and faces with fourteen MgMg8Ge4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.17 Å. All Mg–Ge bond lengths are 3.12 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. Both Mg–Ge bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. In the fourth Mg site, Mg is bonded to six Mg and two equivalent Ge atoms to form distorted MgMg6Ge2 cuboctahedra that share corners with twelve MgMg10Ge2 cuboctahedra, edges with ten MgMg10Ge2 cuboctahedra, and faces with ten MgMg8Ge4 cuboctahedra. Both Mg–Ge bond lengths are 3.03 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent Ge atoms. Both Mg–Ge bond lengths are 2.97 Å. Ge is bonded in a 10-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1741528
title: Materials Data on YFe2 by Materials Project

description: YFe2 is Cubic Laves-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.01–3.03 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are four shorter (3.01 Å) and eight longer (3.02 Å) Y–Fe bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.04 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.98–3.06 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.62 Å. In the second Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.61 Å. In the third Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.60 Å. In the fourth Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are one shorter (2.54 Å) and three longer (2.56 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra.
DOI: 10.17188/1741530
title: Materials Data on Li2Zn2(MoO4)3 by Materials Project

description: Li2Zn2(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent ZnO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent ZnO6 octahedra, and corners with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zn–O bond distances ranging from 2.02–2.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1741531
title: Materials Data on Tb5Ge3B by Materials Project

description: Tb5BGe3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Tb–Ge bond lengths are 3.10 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent B and five equivalent Ge atoms. Both Tb–B bond lengths are 2.61 Å. There are a spread of Tb–Ge bond distances ranging from 3.01–3.49 Å. B is bonded to six equivalent Tb atoms to form face-sharing BTb6 octahedra. Ge is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1741532
title: Materials Data on Yb6Mn4Al43 by Materials Project

description: Yb6Mn4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Mn, and fifteen Al atoms. The Yb–Yb bond length is 3.38 Å. The Yb–Mn bond length is 3.50 Å. There are a spread of Yb–Al bond distances ranging from 3.06–3.45 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Al atoms to form MnAl12 cuboctahedra that share edges with six equivalent AlMn2Al10 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.78 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.56–2.67 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.95 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Mn, and seven Al atoms. There are one shorter (2.77 Å) and two longer (2.81 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Mn and ten Al atoms to form distorted AlMn2Al10 cuboctahedra that share corners with four equivalent AlYb3Al9 cuboctahedra, edges with two equivalent MnAl12 cuboctahedra, and faces with two equivalent AlMn2Al10 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form AlYb3Al9 cuboctahedra that share corners with six AlMn2Al10 cuboctahedra and faces with two equivalent AlYb3Al9 cuboctahedra.
DOI: 10.17188/1741533
title: Materials Data on TiO2 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: 10.17188/1741534
title: Materials Data on ZrAgAu2 by Materials Project

description: ZrAu2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrAu2Ag ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Au atoms. Both Zr–Au bond lengths are 2.62 Å. Au is bonded in a linear geometry to one Zr and one Ag atom. The Au–Ag bond length is 2.67 Å. Ag is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1741535
title: Materials Data on Ba14U2V4S25O by Materials Project

description: Ba14U2V4S25O crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.61 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.47–3.49 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.03–3.45 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to five S2- and one O2- atom to form corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.63 Å) and one longer (2.67 Å) U–S bond lengths. The U–O bond length is 2.16 Å. In the second U3+ site, U3+ is bonded to five S2- and one O2- atom to form corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.63 Å) and one longer (2.67 Å) U–S bond lengths. The U–O bond length is 2.15 Å. V+4.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.28 Å) V–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted octahedral geometry to four equivalent Ba2+ and two U3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one V+4.50+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one V+4.50+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one V+4.50+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one V+4.50+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U3+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U3+ atom. O2- is bonded in a linear geometry to two U3+ atoms.
DOI: 10.17188/1741536
title: Materials Data on ErMgAu by Materials Project

description: MgErAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.89 Å) Mg–Au bond lengths. Er is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.08 Å) and one longer (3.09 Å) Er–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Er atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Er atoms.
DOI: 10.17188/1741537
title: Materials Data on Li(CoO2)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: 10.17188/1741538
title: Materials Data on BaU2Te5 by Materials Project

description: BaU2Te5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are eight shorter (3.62 Å) and two longer (3.79 Å) Ba–Te bond lengths. U4+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.09–3.21 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and four equivalent U4+ atoms to form distorted TeBa2U4 octahedra that share corners with six equivalent TeBa2U4 octahedra, corners with sixteen equivalent TeBa2U3 square pyramids, and faces with eight equivalent TeBa2U3 square pyramids. The corner-sharing octahedra tilt angles range from 0–43°. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent U4+ atoms to form distorted TeBa2U3 square pyramids that share corners with four equivalent TeBa2U4 octahedra, corners with twelve equivalent TeBa2U3 square pyramids, edges with seven equivalent TeBa2U3 square pyramids, faces with two equivalent TeBa2U4 octahedra, and a faceface with one TeBa2U3 square pyramid. The corner-sharing octahedra tilt angles range from 45–61°.
DOI: 10.17188/1741540
title: Materials Data on Ho5CuPb3 by Materials Project

description: Ho5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to two equivalent Cu and five equivalent Pb atoms. Both Ho–Cu bond lengths are 2.84 Å. There are a spread of Ho–Pb bond distances ranging from 3.16–3.61 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ho–Pb bond lengths are 3.27 Å. Cu is bonded to six equivalent Ho atoms to form face-sharing CuHo6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1741541
title: Materials Data on B8P by Materials Project

description: B8P crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to five B and one P atom. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. The B–P bond length is 1.87 Å. In the second B site, B is bonded in a 1-coordinate geometry to five B and one P atom. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. The B–P bond length is 1.90 Å. In the third B site, B is bonded in a 1-coordinate geometry to five B and one P atom. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. The B–P bond length is 1.85 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to five B and one P atom. There are a spread of B–B bond distances ranging from 1.74–1.81 Å. The B–P bond length is 1.90 Å. In the fifth B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. In the sixth B site, B is bonded in a 1-coordinate geometry to five B and one P atom. There are a spread of B–B bond distances ranging from 1.77–1.81 Å. The B–P bond length is 1.90 Å. In the seventh B site, B is bonded in a 5-coordinate geometry to five B atoms. All B–B bond lengths are 1.78 Å. In the eighth B site, B is bonded in a 1-coordinate geometry to five B and one P atom. There is two shorter (1.79 Å) and one longer (1.82 Å) B–B bond length. The B–P bond length is 1.92 Å. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.86 Å. In the tenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.74–1.89 Å. In the eleventh B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.71 Å. In the twelfth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.75 Å. In the thirteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.86 Å) and one longer (1.91 Å) B–B bond length. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.86 Å) and one longer (1.89 Å) B–B bond length. In the fifteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. In the sixteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are three inequivalent P sites. In the first P site, P is bonded in a distorted tetrahedral geometry to three B and one P atom. The P–P bond length is 2.25 Å. In the second P site, P is bonded in a trigonal non-coplanar geometry to three B atoms. In the third P site, P is bonded in a distorted tetrahedral geometry to three B and one P atom.
DOI: 10.17188/1741542
title: Materials Data on Sc4Si6Ir7 by Materials Project

description: Sc4Ir7Si6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Ir and six equivalent Si atoms to form ScSi6Ir6 cuboctahedra that share corners with twelve equivalent ScSi6Ir6 cuboctahedra, faces with six equivalent ScSi6Ir6 cuboctahedra, and faces with two equivalent IrSi6 octahedra. All Sc–Ir bond lengths are 2.85 Å. All Sc–Si bond lengths are 2.91 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Si atoms to form IrSi6 octahedra that share faces with eight equivalent ScSi6Ir6 cuboctahedra. All Ir–Si bond lengths are 2.56 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Si atoms. All Ir–Si bond lengths are 2.50 Å. Si is bonded in a 9-coordinate geometry to four equivalent Sc and five Ir atoms.
DOI: 10.17188/1741543
title: Materials Data on NaV3F7 by Materials Project

description: NaV3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.40–2.93 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of V–F bond distances ranging from 2.08–2.16 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of V–F bond distances ranging from 2.06–2.16 Å. In the third V2+ site, V2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (2.08 Å) and two longer (2.19 Å) V–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent V2+ atoms. In the second F1- site, F1- is bonded to two equivalent Na1+ and two V2+ atoms to form a mixture of distorted edge and corner-sharing FNa2V2 tetrahedra. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and three V2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two V2+ atoms.
DOI: 10.17188/1741544
title: Materials Data on Rb2YCuF6 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