cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317373
title: Materials Data on RbSnF3 by Materials Project

description: RbSnF3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three RbSnF3 sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.82 Å) and three longer (2.95 Å) Rb–F bond lengths. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All Sn–F bond lengths are 2.13 Å. F1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Sn2+ atom.
DOI: 10.17188/1317374
title: Materials Data on TlCdF3 by Materials Project

description: TlCdF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent CdF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cd–F bond distances ranging from 2.24–2.26 Å. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent CdF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.04–3.33 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cd2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cd2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cd2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317375
title: Materials Data on NaOsO3 by Materials Project

description: NaOsO3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. Os5+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is three shorter (1.95 Å) and three longer (1.96 Å) Os–O bond length. O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Os5+ atoms.
DOI: 10.17188/1317376
title: Materials Data on NaMoO3 by Materials Project

description: NaMoO3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form distorted NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.52–3.01 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Mo–O bond lengths are 1.97 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Mo5+ atoms.
DOI: 10.17188/1317377
title: Materials Data on Nb2PC by Materials Project

description: Nb2CP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb+3.50+ is bonded to three equivalent C4- and three equivalent P3- atoms to form a mixture of corner, edge, and face-sharing NbP3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Nb–C bond lengths are 2.24 Å. All Nb–P bond lengths are 2.59 Å. C4- is bonded to six equivalent Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent PNb6 pentagonal pyramids, edges with six equivalent CNb6 octahedra, and edges with six equivalent PNb6 pentagonal pyramids. P3- is bonded to six equivalent Nb+3.50+ atoms to form distorted PNb6 pentagonal pyramids that share corners with six equivalent CNb6 octahedra, edges with six equivalent CNb6 octahedra, and edges with six equivalent PNb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1317378
title: Materials Data on TlHgF3 by Materials Project

description: HgTlF3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Hg2+ is bonded to six F1- atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Hg–F bond distances ranging from 2.28–2.40 Å. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.53 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and three equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and three equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1317379
title: Materials Data on TlGeF3 by Materials Project

description: TlGeF3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.89–3.53 Å. Ge2+ is bonded in a distorted T-shaped geometry to three F1- atoms. All Ge–F bond lengths are 1.88 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one Ge2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Tl1+ and one Ge2+ atom.
DOI: 10.17188/1317380
title: Materials Data on TlGeF3 by Materials Project

description: TlGeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.48 Å. Ge2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Ge–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one Ge2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Ge2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one Ge2+ atom.
DOI: 10.17188/1317381
title: Materials Data on TlInCl3 by Materials Project

description: TlInCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.19 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.09–3.86 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.92–3.23 Å. In the second In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.53–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Tl1+ and two In2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Tl1+ and two In2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms.
DOI: 10.17188/1317382
title: Materials Data on TlInCl3 by Materials Project

description: TlInCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent InCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.67–3.99 Å. In2+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of In–Cl bond distances ranging from 2.69–2.72 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms.
DOI: 10.17188/1317383
title: Materials Data on MgTlF3 by Materials Project

description: MgTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.07 Å) and one longer (2.08 Å) Mg–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. There are a spread of Tl–F bond distances ranging from 2.91–2.95 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317384
title: Materials Data on TlGeCl3 by Materials Project

description: TlGeCl3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.35–3.91 Å. Ge2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Ge–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one Ge2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one Ge2+ atom.
DOI: 10.17188/1317385
title: Materials Data on TlGeCl3 by Materials Project

description: TlGeCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent GeCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.59–3.90 Å. Ge2+ is bonded to six Cl1- atoms to form GeCl6 octahedra that share corners with six equivalent GeCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ge–Cl bond distances ranging from 2.45–2.88 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1317386
title: Materials Data on TlZnF3 by Materials Project

description: ZnTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent ZnF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Zn–F bond lengths are 2.10 Å. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent ZnF6 octahedra. There are a spread of Tl–F bond distances ranging from 2.95–3.00 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317387
title: Materials Data on TlGeBr3 by Materials Project

description: TlGeBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.45–3.59 Å. Ge2+ is bonded to six Br1- atoms to form edge-sharing GeBr6 octahedra. There are a spread of Ge–Br bond distances ranging from 2.64–3.12 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Tl1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to one Tl1+ and three equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Tl1+ and one Ge2+ atom.
DOI: 10.17188/1317388
title: Materials Data on TlAgCl3 by Materials Project

description: AgTlCl3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag2+ is bonded to six equivalent Cl1- atoms to form corner-sharing AgCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.58 Å) and three longer (2.59 Å) Ag–Cl bond lengths. Tl1+ is bonded in a 12-coordinate geometry to twelve equivalent Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.33–3.97 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317389
title: Materials Data on KCaBr3 by Materials Project

description: KCaBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of K–Br bond distances ranging from 3.97–4.13 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–Br bond distances ranging from 2.85–2.87 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1317390
title: Materials Data on KAgCl3 by Materials Project

description: KAgCl3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.78 Å. Ag2+ is bonded to six equivalent Cl1- atoms to form corner-sharing AgCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Ag–Cl bond lengths are 2.58 Å. Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ag2+ atoms.
DOI: 10.17188/1317391
title: Materials Data on RbInCl3 by Materials Project

description: RbInCl3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.45 Å) and three longer (3.63 Å) Rb–Cl bond lengths. In2+ is bonded to six equivalent Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (2.74 Å) and three longer (2.77 Å) In–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent In2+ atoms.
DOI: 10.17188/1317392
title: Materials Data on RbSrCl3 by Materials Project

description: RbSrCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Cl1- atoms to form distorted RbCl6 octahedra that share corners with nine equivalent SrCl6 octahedra, edges with three equivalent RbCl6 octahedra, and a faceface with one SrCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are three shorter (3.28 Å) and three longer (3.42 Å) Rb–Cl bond lengths. Sr2+ is bonded to six equivalent Cl1- atoms to form SrCl6 octahedra that share corners with nine equivalent RbCl6 octahedra, edges with three equivalent SrCl6 octahedra, and a faceface with one RbCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are three shorter (2.91 Å) and three longer (2.94 Å) Sr–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1317393
title: Materials Data on TlHgF3 by Materials Project

description: HgTlF3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Hg2+ is bonded to six F1- atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Hg–F bond distances ranging from 2.29–2.40 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.79–2.96 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.67–3.13 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Hg2+ and two equivalent Tl1+ atoms to form distorted edge-sharing FTl2Hg2 trigonal pyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two equivalent Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1317394
title: Materials Data on TlCdF3 by Materials Project

description: TlCdF3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Cd2+ is bonded to six F1- atoms to form corner-sharing CdF6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Cd–F bond distances ranging from 2.25–2.29 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.81–3.32 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three Tl1+ atoms.
DOI: 10.17188/1317395
title: Materials Data on TlNiF3 by Materials Project

description: TlNiF3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ni–F bond lengths are 2.07 Å. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent NiF6 octahedra. There are a spread of Tl–F bond distances ranging from 2.92–2.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ni2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ni2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317396
title: Materials Data on MnTlF3 by Materials Project

description: MnTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.15 Å) and five longer (2.16 Å) Mn–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent MnF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.01–3.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mn2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mn2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mn2+ and four equivalent Tl1+ atoms.