cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317322
title: Materials Data on CuAgF3 by Materials Project

description: AgCuF3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to twelve F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.80–2.87 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.00 Å) and two longer (2.01 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Ag1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Ag1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1317323
title: Materials Data on CsSeBr3 by Materials Project

description: CsSeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.87–3.99 Å. Se is bonded to six Br atoms to form SeBr6 octahedra that share corners with six equivalent SeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.78 Å) and two longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1317324
title: Materials Data on CsSrI3 by Materials Project

description: CsSrI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve I1- atoms. There are a spread of Cs–I bond distances ranging from 4.45–4.71 Å. Sr2+ is bonded to six I1- atoms to form corner-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Sr–I bond distances ranging from 3.22–3.25 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1317325
title: Materials Data on MgAgF3 by Materials Project

description: AgMgF3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.01 Å) and three longer (2.02 Å) Mg–F bond lengths. Ag1+ is bonded in a 3-coordinate geometry to nine equivalent F1- atoms. There are a spread of Ag–F bond distances ranging from 2.47–2.86 Å. F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1317326
title: Materials Data on BaHfS3 by Materials Project

description: BaHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.36 Å. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.44–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom.
DOI: 10.17188/1317327
title: Materials Data on KCrCl3 by Materials Project

description: KCrCl3 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 CrCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.47–3.58 Å. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CrCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cr–Cl bond lengths are 2.49 Å. 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 Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1317328
title: Materials Data on KCaCl3 by Materials Project

description: KCaCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with nine equivalent CaCl6 octahedra, edges with three equivalent KCl6 octahedra, and a faceface with one CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (3.11 Å) and three longer (3.26 Å) K–Cl bond lengths. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with nine equivalent KCl6 octahedra, edges with three equivalent CaCl6 octahedra, and a faceface with one KCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (2.75 Å) and three longer (2.79 Å) Ca–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1317329
title: Materials Data on CuAgF3 by Materials Project

description: AgCuF3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a 3-coordinate geometry to nine equivalent F1- atoms. There are a spread of Ag–F bond distances ranging from 2.45–2.87 Å. Cu2+ is bonded to six equivalent F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Cu–F bond lengths are 2.04 Å. F1- is bonded in a 5-coordinate geometry to three equivalent Ag1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1317330
title: Materials Data on BaZrSe3 by Materials Project

description: BaZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.90 Å. Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.60–2.80 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and three equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Zr4+ atom.
DOI: 10.17188/1317331
title: Materials Data on CsCaI3 by Materials Project

description: CsCaI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.93–4.19 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 3.07–3.22 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Ca2+ atom.
DOI: 10.17188/1317332
title: Materials Data on NiAgF3 by Materials Project

description: AgNiF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ni2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.02 Å) and four longer (2.05 Å) Ni–F bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.53–2.65 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Ni2+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1317333
title: Materials Data on CsInI3 by Materials Project

description: CsInI3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 3.81–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 3.85–4.44 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 2.76–2.79 Å. In the second In2+ site, In2+ is bonded in a 3-coordinate geometry to three I1- atoms. There are two shorter (3.09 Å) and one longer (3.50 Å) In–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Cs1+ and one In2+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Cs1+ and two In2+ atoms. In the third I1- site, I1- is bonded to three Cs1+ and one In2+ atom to form a mixture of distorted corner and edge-sharing ICs3In tetrahedra. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Cs1+ and one In2+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+ and one In2+ atom. In the sixth I1- site, I1- is bonded to three Cs1+ and one In2+ atom to form a mixture of distorted corner and edge-sharing ICs3In tetrahedra.
DOI: 10.17188/1317334
title: Materials Data on CaTcO3 by Materials Project

description: CaTcO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.74–2.83 Å. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.96 Å) and four longer (1.97 Å) Tc–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms.
DOI: 10.17188/1317335
title: Materials Data on CsSrBr3 by Materials Project

description: CsSrBr3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.63–3.93 Å. Sr2+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing SrBr6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Sr–Br bond distances ranging from 3.05–3.11 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1317336
title: Materials Data on RbTlF3 by Materials Project

description: RbTlF3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.32 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.17 Å. Tl is bonded to six F atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Tl–F bond distances ranging from 2.39–2.42 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Tl atoms. In the second F site, F is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the fourth F site, F is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the fifth F site, F is bonded to two equivalent Rb and two equivalent Tl atoms to form a mixture of distorted corner and edge-sharing FRb2Tl2 trigonal pyramids.
DOI: 10.17188/1317337
title: Materials Data on CsScBr3 by Materials Project

description: CsScBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.10 Å. Sc2+ is bonded to six Br1- atoms to form edge-sharing ScBr6 octahedra. There are a spread of Sc–Br bond distances ranging from 2.73–2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sc2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Sc2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Sc2+ atom.
DOI: 10.17188/1317338
title: Materials Data on CsSnF3 by Materials Project

description: CsSnF3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (3.07 Å) and three longer (3.20 Å) Cs–F bond lengths. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All Sn–F bond lengths are 2.12 Å. F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Sn2+ atom.
DOI: 10.17188/1317339
title: Materials Data on NbNiB by Materials Project

description: NbNiB crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NbNiB sheets oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are four shorter (2.41 Å) and two longer (2.42 Å) Nb–B bond lengths. Ni1+ is bonded in a single-bond geometry to one B3- atom. The Ni–B bond length is 2.28 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Nb2+, one Ni1+, and two equivalent B3- atoms. Both B–B bond lengths are 1.79 Å.
DOI: 10.17188/1317340
title: Materials Data on InPbCl3 by Materials Project

description: InPbCl3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one InPbCl3 sheet oriented in the (0, 0, 1) direction. In1+ is bonded in an L-shaped geometry to two equivalent Cl1- atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) In–Cl bond lengths. 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 48°. There are two shorter (2.92 Å) and four longer (2.93 Å) Pb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent In1+ and two equivalent Pb2+ atoms to form distorted corner-sharing ClIn2Pb2 tetrahedra. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1317341
title: Materials Data on NiBiO3 by Materials Project

description: BiNiO3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent BiO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–44°. There are three shorter (2.05 Å) and three longer (2.20 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are three shorter (2.10 Å) and three longer (2.18 Å) Ni–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent BiO6 pentagonal pyramids, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.17 Å) and three longer (2.19 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with three equivalent NiO6 octahedra, corners with six equivalent BiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are three shorter (2.31 Å) and three longer (2.43 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ni3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ni3+ and two Bi3+ atoms.
DOI: 10.17188/1317342
title: Materials Data on InPbCl3 by Materials Project

description: InPbCl3 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 2.96–3.01 Å. Pb2+ is bonded to six Cl1- atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Pb–Cl bond distances ranging from 2.88–2.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to one In1+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one In1+ and two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one In1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1317343
title: Materials Data on RbCaBr3 by Materials Project

description: RbCaBr3 crystallizes in the orthorhombic Pnma 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 3.57–3.86 Å. Ca2+ is bonded to six Br1- atoms to form edge-sharing CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.82–2.97 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Ca2+ atom.
DOI: 10.17188/1317344
title: Materials Data on ZnAgF3 by Materials Project

description: AgZnF3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent F1- atoms to form distorted AgF6 octahedra that share corners with nine equivalent ZnF6 octahedra, edges with three equivalent AgF6 octahedra, and a faceface with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are three shorter (2.44 Å) and three longer (2.62 Å) Ag–F bond lengths. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with nine equivalent AgF6 octahedra, edges with three equivalent ZnF6 octahedra, and a faceface with one AgF6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are three shorter (2.05 Å) and three longer (2.11 Å) Zn–F bond lengths. F1- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1317345
title: Materials Data on CaTcO3 by Materials Project

description: CaTcO3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.93 Å. Tc4+ is bonded to six equivalent O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (2.00 Å) and three longer (2.01 Å) Tc–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Tc4+ atoms.