cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317346
title: Materials Data on BaHfO3 by Materials Project

description: BaHfO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.10 Å) and two longer (2.11 Å) Hf–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1317347
title: Materials Data on KAgBr3 by Materials Project

description: KAgBr3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. There are three shorter (3.41 Å) and three longer (3.58 Å) K–Br bond lengths. Ag2+ is bonded to six equivalent Br1- atoms to form corner-sharing AgBr6 octahedra. The corner-sharing octahedral tilt angles are 18°. All Ag–Br bond lengths are 2.73 Å. Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ag2+ atoms.
DOI: 10.17188/1317348
title: Materials Data on KAgCl3 by Materials Project

description: KAgCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent AgCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.55–3.69 Å. Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ag–Cl bond lengths are 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.
DOI: 10.17188/1317349
title: Materials Data on InSnBr3 by Materials Project

description: InSnBr3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. In1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. There are three shorter (3.32 Å) and three longer (3.44 Å) In–Br bond lengths. Sn2+ is bonded to six equivalent Br1- atoms to form corner-sharing SnBr6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are three shorter (2.87 Å) and three longer (3.16 Å) Sn–Br bond lengths. Br1- is bonded in a 4-coordinate geometry to two equivalent In1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1317350
title: Materials Data on InSnCl3 by Materials Project

description: InSnCl3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. In1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.97–3.01 Å. Sn2+ is bonded to six Cl1- atoms to form distorted corner-sharing SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Sn–Cl bond distances ranging from 2.65–3.16 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one In1+ and two equivalent Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one In1+ and two equivalent Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one In1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1317351
title: Materials Data on CsSrCl3 by Materials Project

description: CsSrCl3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.51 Å) and three longer (3.77 Å) Cs–Cl bond lengths. Sr2+ is bonded to six equivalent Cl1- atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.89 Å) and three longer (2.91 Å) Sr–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1317352
title: Materials Data on InSnCl3 by Materials Project

description: InSnCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three InSnCl3 sheets oriented in the (0, 0, 1) direction. In1+ is bonded to six equivalent Cl1- atoms to form distorted edge-sharing InCl6 pentagonal pyramids. There are three shorter (3.17 Å) and three longer (3.26 Å) In–Cl bond lengths. Sn2+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Sn–Cl bond lengths are 2.65 Å. Cl1- is bonded in a 3-coordinate geometry to two equivalent In1+ and one Sn2+ atom.
DOI: 10.17188/1317353
title: Materials Data on KAgBr3 by Materials Project

description: KAgBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with eight equivalent AgBr6 octahedra. There are a spread of K–Br bond distances ranging from 3.74–3.91 Å. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ag–Br bond lengths are 2.71 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Ag2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br1- site, Br1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.
DOI: 10.17188/1317354
title: Materials Data on InGeCl3 by Materials Project

description: InGeCl3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. In1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.16 Å) and three longer (3.36 Å) In–Cl bond lengths. Ge2+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Ge–Cl bond lengths are 2.41 Å. Cl1- is bonded in a 1-coordinate geometry to two equivalent In1+ and one Ge2+ atom.
DOI: 10.17188/1317355
title: Materials Data on LiSnCl3 by Materials Project

description: LiSnCl3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent SnCl6 octahedra, corners with six equivalent LiCl6 octahedra, edges with three equivalent SnCl6 octahedra, and a faceface with one SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 32–65°. There are three shorter (2.51 Å) and three longer (2.76 Å) Li–Cl bond lengths. Sn2+ is bonded to six equivalent Cl1- atoms to form distorted SnCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with six equivalent SnCl6 octahedra, edges with three equivalent LiCl6 octahedra, and a faceface with one LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are three shorter (2.69 Å) and three longer (3.13 Å) Sn–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1317356
title: Materials Data on RbCaI3 by Materials Project

description: RbCaI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.84–4.32 Å. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.07–3.21 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Ca2+ atom.
DOI: 10.17188/1317357
title: Materials Data on KCaBr3 by Materials Project

description: KCaBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.30–3.69 Å. Ca2+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.90 Å) and four longer (2.94 Å) Ca–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing BrK2Ca2 tetrahedra. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1317358
title: Materials Data on CsAuO by Materials Project

description: CsAuO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (3.08 Å) and two longer (3.17 Å) Cs–O bond lengths. Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Au1+ atoms to form a mixture of edge and corner-sharing OCs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 4–8°.
DOI: 10.17188/1317359
title: Materials Data on KCaCl3 by Materials Project

description: KCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.75–3.90 Å. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.70 Å) and two longer (2.71 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1317360
title: Materials Data on RbOsO3 by Materials Project

description: RbOsO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.70 Å) and three longer (3.12 Å) Rb–O bond lengths. Os5+ is bonded to six equivalent O2- atoms to form distorted edge-sharing OsO6 octahedra. All Os–O bond lengths are 1.99 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and two equivalent Os5+ atoms.
DOI: 10.17188/1317361
title: Materials Data on RbPbBr3 by Materials Project

description: RbPbBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.46–3.85 Å. Pb2+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Pb–Br bond distances ranging from 3.04–3.10 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Rb1+ and two equivalent Pb2+ atoms to form distorted BrRb2Pb2 tetrahedra that share corners with four equivalent BrRb2Pb2 tetrahedra, corners with eight equivalent BrRb3Pb2 trigonal bipyramids, and edges with six equivalent BrRb3Pb2 trigonal bipyramids. In the second Br1- site, Br1- is bonded to three equivalent Rb1+ and two equivalent Pb2+ atoms to form distorted BrRb3Pb2 trigonal bipyramids that share corners with four equivalent BrRb2Pb2 tetrahedra, corners with nine equivalent BrRb3Pb2 trigonal bipyramids, edges with three equivalent BrRb2Pb2 tetrahedra, and edges with six equivalent BrRb3Pb2 trigonal bipyramids.
DOI: 10.17188/1317362
title: Materials Data on RbPbCl3 by Materials Project

description: RbPbCl3 crystallizes in the orthorhombic Cmcm 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 3.31–3.69 Å. Pb2+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing PbCl6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.90 Å) and four longer (2.95 Å) Pb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Rb1+ and two equivalent Pb2+ atoms to form distorted ClRb3Pb2 trigonal bipyramids that share corners with four equivalent ClRb2Pb2 tetrahedra, corners with nine equivalent ClRb3Pb2 trigonal bipyramids, edges with three equivalent ClRb2Pb2 tetrahedra, and edges with six equivalent ClRb3Pb2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to two equivalent Rb1+ and two equivalent Pb2+ atoms to form distorted ClRb2Pb2 tetrahedra that share corners with four equivalent ClRb2Pb2 tetrahedra, corners with eight equivalent ClRb3Pb2 trigonal bipyramids, and edges with six equivalent ClRb3Pb2 trigonal bipyramids.
DOI: 10.17188/1317363
title: Materials Data on RbPbCl3 by Materials Project

description: RbPbCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.93–4.15 Å. Pb2+ is bonded to six Cl1- atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are one shorter (2.85 Å) and five longer (2.86 Å) Pb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1317364
title: Materials Data on RbTlBr3 by Materials Project

description: RbTlBr3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six equivalent Br atoms. There are three shorter (3.54 Å) and three longer (3.76 Å) Rb–Br bond lengths. Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are three shorter (2.95 Å) and three longer (2.99 Å) Tl–Br bond lengths. Br is bonded to two equivalent Rb and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing BrRb2Tl2 trigonal pyramids.
DOI: 10.17188/1317365
title: Materials Data on RbTlF3 by Materials Project

description: RbTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded to twelve F atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.26–3.48 Å. Tl is bonded to six F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.37 Å) and three longer (2.38 Å) Tl–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Tl atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Tl atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Tl atoms.
DOI: 10.17188/1317366
title: Materials Data on TlAgBr3 by Materials Project

description: AgTlBr3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag2+ is bonded to six equivalent Br1- atoms to form corner-sharing AgBr6 octahedra. The corner-sharing octahedral tilt angles are 18°. All Ag–Br bond lengths are 2.74 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. There are three shorter (3.44 Å) and three longer (3.48 Å) Tl–Br bond lengths. Br1- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1317367
title: Materials Data on CsNaF3 by Materials Project

description: CsNaF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.35 Å. Na is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Na–F bond distances ranging from 2.23–2.43 Å. There are three inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to three equivalent Cs and two equivalent Na atoms. In the second F site, F is bonded in a 5-coordinate geometry to two equivalent Cs and three equivalent Na atoms. In the third F site, F is bonded in a 5-coordinate geometry to four equivalent Cs and one Na atom.
DOI: 10.17188/1317368
title: Materials Data on TlAgCl3 by Materials Project

description: AgTlCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (2.56 Å) and one longer (2.57 Å) Ag–Cl bond lengths. 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 AgCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.56–3.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317369
title: Materials Data on RbSnCl3 by Materials Project

description: RbSnCl3 is Ilmenite-like structured and 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 (3.38 Å) and three longer (3.54 Å) Rb–Cl bond lengths. Sn2+ is bonded to six equivalent Cl1- atoms to form corner-sharing SnCl6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are three shorter (2.68 Å) and three longer (3.07 Å) Sn–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1317370
title: Materials Data on KGeBr3 by Materials Project

description: KGeBr3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to seven Br1- atoms to form distorted edge-sharing KBr7 hexagonal pyramids. There are a spread of K–Br bond distances ranging from 3.40–3.56 Å. Ge2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.53 Å) and two longer (2.54 Å) Ge–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three equivalent K1+ and one Ge2+ atom to form a mixture of distorted edge and corner-sharing BrK3Ge tetrahedra. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Ge2+ atom.
DOI: 10.17188/1317371
title: Materials Data on KGeCl3 by Materials Project

description: KGeCl3 is Sylvanite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.22 Å) and three longer (3.41 Å) K–Cl bond lengths. Ge2+ is bonded to six equivalent Cl1- atoms to form distorted corner-sharing GeCl6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are three shorter (2.42 Å) and three longer (3.17 Å) Ge–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1317372
title: Materials Data on CaTlF3 by Materials Project

description: CaTlF3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three shorter (2.28 Å) and three longer (2.30 Å) Ca–F bond lengths. Tl1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.84 Å) and three longer (2.95 Å) Tl–F bond lengths. F1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Tl1+ atoms.