cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741013
title: Materials Data on Na3Os by Materials Project

description: Na3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Os atoms to form a mixture of distorted corner, edge, and face-sharing NaNa4Os4 tetrahedra. All Na–Na bond lengths are 3.12 Å. All Na–Os bond lengths are 3.12 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Os atoms. All Na–Os bond lengths are 3.60 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.
DOI: 10.17188/1741014
title: Materials Data on VH16C4(NO4)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: 10.17188/1741015
title: Materials Data on TmI3O11 by Materials Project

description: TmO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TmO11I3 sheet oriented in the (0, 1, 0) direction. Tm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.37 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.75 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Tm and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Tm and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Tm and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Tm and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Tm and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Tm and one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Tm and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Tm atom. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1741016
title: Materials Data on GdAlNi by Materials Project

description: GdNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 11-coordinate geometry to five Ni and six Al atoms. There are four shorter (2.87 Å) and one longer (2.98 Å) Gd–Ni bond lengths. There are two shorter (3.13 Å) and four longer (3.22 Å) Gd–Al bond lengths. In the second Gd site, Gd is bonded in a 11-coordinate geometry to five Ni and six Al atoms. There are four shorter (2.86 Å) and one longer (2.97 Å) Gd–Ni bond lengths. There are two shorter (3.13 Å) and four longer (3.22 Å) Gd–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Gd and six Al atoms. All Ni–Al bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Gd and three Al atoms. There are one shorter (2.78 Å) and two longer (2.80 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Gd, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.86 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Gd, four Ni, and two Al atoms. The Al–Al bond length is 2.86 Å.
DOI: 10.17188/1741017
title: Materials Data on Sb5IO7 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: 10.17188/1741018
title: Materials Data on Hg3Bi2(TeCl4)2 by Materials Project

description: Hg3Bi2(TeCl4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are two shorter (3.18 Å) and two longer (3.36 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form distorted edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are a spread of Hg–Cl bond distances ranging from 3.28–3.47 Å. Bi3+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.45 Å. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Cl1- atoms. There are one shorter (3.64 Å) and one longer (3.66 Å) Te–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1741019
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.11 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.05 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.10 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and eight Si atoms. The Mg–Mg bond length is 3.02 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.09 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.61 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.60 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.48 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.61 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.62 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.54 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.
DOI: 10.17188/1741020
title: Materials Data on Zn2GaCuTe4 by Materials Project

description: CuZn2GaTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with eight equivalent ZnTe4 tetrahedra. All Cu–Te bond lengths are 2.60 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent ZnTe4 tetrahedra, and corners with four equivalent GaTe4 tetrahedra. All Zn–Te bond lengths are 2.67 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent ZnTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. Te2- is bonded to one Cu1+, two equivalent Zn2+, and one Ga3+ atom to form corner-sharing TeZn2GaCu tetrahedra.
DOI: 10.17188/1741021
title: Materials Data on Mn6O5F7 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: 10.17188/1741022
title: Materials Data on Fe2NiC by Materials Project

description: Fe2NiC is Cementite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Fe2NiC sheets oriented in the (0, 0, 1) direction. Fe is bonded in a distorted water-like geometry to two equivalent C atoms. There is one shorter (1.98 Å) and one longer (2.00 Å) Fe–C bond length. Ni is bonded in a bent 150 degrees geometry to two equivalent C atoms. There is one shorter (1.94 Å) and one longer (1.99 Å) Ni–C bond length. C is bonded in a 6-coordinate geometry to four equivalent Fe and two equivalent Ni atoms.
DOI: 10.17188/1741023
title: Materials Data on MnGaFe2 by Materials Project

description: Fe2MnGa is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to eight equivalent Fe and four equivalent Ga atoms to form MnGa4Fe8 cuboctahedra that share corners with four equivalent MnGa4Fe8 cuboctahedra, corners with eight equivalent GaMn4Fe8 cuboctahedra, edges with eight equivalent MnGa4Fe8 cuboctahedra, edges with sixteen equivalent FeMn4Ga4Fe4 cuboctahedra, faces with four equivalent MnGa4Fe8 cuboctahedra, faces with six equivalent GaMn4Fe8 cuboctahedra, and faces with eight equivalent FeMn4Ga4Fe4 cuboctahedra. All Mn–Fe bond lengths are 2.53 Å. All Mn–Ga bond lengths are 2.60 Å. Fe is bonded to four equivalent Mn, four equivalent Fe, and four equivalent Ga atoms to form distorted FeMn4Ga4Fe4 cuboctahedra that share corners with twelve equivalent FeMn4Ga4Fe4 cuboctahedra, edges with eight equivalent MnGa4Fe8 cuboctahedra, edges with eight equivalent FeMn4Ga4Fe4 cuboctahedra, edges with eight equivalent GaMn4Fe8 cuboctahedra, faces with four equivalent MnGa4Fe8 cuboctahedra, faces with four equivalent GaMn4Fe8 cuboctahedra, and faces with ten equivalent FeMn4Ga4Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.60 Å. All Fe–Ga bond lengths are 2.53 Å. Ga is bonded to four equivalent Mn and eight equivalent Fe atoms to form GaMn4Fe8 cuboctahedra that share corners with four equivalent GaMn4Fe8 cuboctahedra, corners with eight equivalent MnGa4Fe8 cuboctahedra, edges with eight equivalent GaMn4Fe8 cuboctahedra, edges with sixteen equivalent FeMn4Ga4Fe4 cuboctahedra, faces with four equivalent GaMn4Fe8 cuboctahedra, faces with six equivalent MnGa4Fe8 cuboctahedra, and faces with eight equivalent FeMn4Ga4Fe4 cuboctahedra.
DOI: 10.17188/1741024
title: Materials Data on Nd2FeNiO6 by Materials Project

description: Nd2FeNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are four shorter (1.98 Å) and two longer (2.02 Å) Fe–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Ni–O bond distances ranging from 2.02–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Fe3+, and one Ni3+ atom to form distorted corner-sharing ONd2FeNi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Fe3+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Fe3+, and one Ni3+ atom.
DOI: 10.17188/1741044
title: Materials Data on AlNiPt2 by Materials Project

description: NiPt2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NiPt2Al ribbons oriented in the (1, 0, 0) direction. Pt2- is bonded in a linear geometry to one Ni1+ and one Al3+ atom. The Pt–Ni bond length is 2.33 Å. The Pt–Al bond length is 2.26 Å. Ni1+ is bonded in a linear geometry to two equivalent Pt2- atoms. Al3+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1741045
title: Materials Data on Li2AsAu by Materials Project

description: Li2AuAs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2AuAs ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to one Au1+ and one As3- atom. The Li–Au bond length is 2.47 Å. The Li–As bond length is 2.51 Å. Au1+ is bonded in a linear geometry to two equivalent Li1+ atoms. As3- is bonded in a linear geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1741046
title: Materials Data on NaFeH4SO6F 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: 10.17188/1741047
title: Materials Data on RbMg6Zr by Materials Project

description: RbMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.41–3.67 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, eight Mg, and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.33–3.45 Å. There are one shorter (3.38 Å) and one longer (3.45 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. There are one shorter (2.95 Å) and one longer (3.01 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a distorted q6 geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.14 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with four equivalent RbMg12 cuboctahedra.
DOI: 10.17188/1741048
title: Materials Data on Mn2Be3(NF6)2 by Materials Project

description: Be3Mn2F12N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Be3Mn2F12 framework. In the Be3Mn2F12 framework, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of Be–F bond distances ranging from 1.56–1.58 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There is three shorter (1.98 Å) and three longer (1.99 Å) Mn–F bond length. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Mn–F bond lengths are 1.98 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Be2+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Be2+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Mn2+ atom.
DOI: 10.17188/1741049
title: Materials Data on Ba3GdInS6 by Materials Project

description: Ba3GdInS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. Gd3+ is bonded to six equivalent S2- atoms to form distorted GdS6 pentagonal pyramids that share faces with two equivalent InS6 octahedra. All Gd–S bond lengths are 2.80 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share faces with two equivalent GdS6 pentagonal pyramids. All In–S bond lengths are 2.66 Å. S2- is bonded to four equivalent Ba2+, one Gd3+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing SBa4GdIn octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1741050
title: Materials Data on BaMg6Zn by Materials Project

description: BaMg6Zn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zn atoms. There are a spread of Ba–Mg bond distances ranging from 3.47–3.66 Å. Both Ba–Zn bond lengths are 3.41 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Ba, two equivalent Mg, and one Zn atom. Both Mg–Mg bond lengths are 3.10 Å. The Mg–Zn bond length is 2.85 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, one Mg, and two equivalent Zn atoms. The Mg–Mg bond length is 3.20 Å. Both Mg–Zn bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. Zn is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms.
DOI: 10.17188/1741051
title: Materials Data on V2FeO4 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: 10.17188/1741052
title: Materials Data on Na8NiO6 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: 10.17188/1741053
title: Materials Data on Ca8Mg5Fe2(SiO3)16 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: 10.17188/1741054
title: Materials Data on Zn(NiO2)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1741055
title: Materials Data on CrFeO3 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: 10.17188/1741056
title: Materials Data on RbGd3F10 by Materials Project

description: RbGd3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to sixteen F1- atoms to form distorted edge-sharing RbF16 tetrahedra. There are four shorter (2.86 Å) and twelve longer (3.31 Å) Rb–F bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.43 Å) Gd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Gd3+ atoms. In the second F1- site, F1- is bonded to one Rb1+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing FRbGd3 tetrahedra.
DOI: 10.17188/1741057
title: Materials Data on LuPtF7 by Materials Project

description: LuPtF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.13–2.35 Å. Pt4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Pt–F bond distances ranging from 1.96–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Pt4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Pt4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Pt4+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Pt4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Pt4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Pt4+ atom.