cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319056
title: Materials Data on CaMoF5 by Materials Project

description: CaMoF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four MoF6 octahedra, edges with two MoF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Ca–F bond distances ranging from 2.21–2.55 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four MoF6 octahedra, edges with two MoF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Ca–F bond distances ranging from 2.22–2.54 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with two equivalent MoF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–F bond distances ranging from 2.07–2.12 Å. In the second Mo3+ site, Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with two equivalent MoF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–F bond distances ranging from 2.07–2.12 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Mo3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Mo3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Mo3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom.
DOI: 10.17188/1319057
title: Materials Data on WF5 by Materials Project

description: WF5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one WF5 ribbon oriented in the (1, 0, 1) direction. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of W–F bond distances ranging from 1.89–2.06 Å. In the second W5+ site, W5+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of W–F bond distances ranging from 1.89–2.06 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two W5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two W5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one W5+ atom.
DOI: 10.17188/1319058
title: Materials Data on CaCrF5 (SG:15) 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: 10.17188/1319059
title: Materials Data on MgTiF4 by Materials Project

description: MgTiF4 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.16–2.22 Å. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.15–2.22 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.22–2.24 Å. In the second Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.22–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the second F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the third F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the fourth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the fifth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the sixth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the seventh F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the eighth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra.
DOI: 10.17188/1319060
title: Materials Data on CaSnF4 (SG:123) 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: 10.17188/1319061
title: Materials Data on ZnCuF4 by Materials Project

description: CuZnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Cu–F bond lengths are 1.92 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Cu–F bond lengths are 1.92 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.18–2.27 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.16–2.26 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms.
DOI: 10.17188/1319062
title: Materials Data on Y2Bi2O7 (SG:227) 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: 10.17188/1319063
title: Materials Data on Y2Sb2O7 by Materials Project

description: Y2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.52 Å) Y–O bond lengths. Sb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sb–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY4 tetrahedra and edges with six equivalent OY2Sb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra.
DOI: 10.17188/1319064
title: Materials Data on MgSnF4 by Materials Project

description: MgSnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of Mg–F bond distances ranging from 1.98–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of Mg–F bond distances ranging from 1.99–2.04 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.14–2.69 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.14–2.58 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Mg2+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Mg2+ and two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Sn2+ atom.
DOI: 10.17188/1319065
title: Materials Data on Zn3Sb2O7 by Materials Project

description: Zn3Sb2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent SbO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–80°. There are a spread of Zn–O bond distances ranging from 2.04–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with five equivalent SbO6 octahedra and corners with six equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–80°. There are a spread of Zn–O bond distances ranging from 2.02–2.07 Å. Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five equivalent SbO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Sb–O bond distances ranging from 2.09–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one Sb4+ atom to form distorted corner-sharing OZn3Sb tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Sb4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two equivalent Sb4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Sb4+ atoms.
DOI: 10.17188/1319066
title: Materials Data on Mg2Nb2CuO8 (SG:15) 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: 10.17188/1319067
title: Materials Data on Ca3Sn2O7 by Materials Project

description: Ca3Sn2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.72 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted corner-sharing OCa3Sn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra.
DOI: 10.17188/1319068
title: Materials Data on Ca3Sb2O7 by Materials Project

description: Ca3Sb2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.01 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.64 Å. Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Sb–O bond distances ranging from 2.10–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Sb4+ atom to form distorted OCa3Sb tetrahedra that share corners with six equivalent OCa3Sb tetrahedra, a cornercorner with one OCa3Sb2 trigonal bipyramid, a cornercorner with one OCa2Sb2 trigonal pyramid, and edges with two equivalent OCa3Sb2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent Sb4+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and two equivalent Sb4+ atoms to form distorted OCa3Sb2 trigonal bipyramids that share a cornercorner with one OCa3Sb tetrahedra, corners with two equivalent OCa3Sb2 trigonal bipyramids, corners with four equivalent OCa2Sb2 trigonal pyramids, edges with two equivalent OCa3Sb tetrahedra, edges with three equivalent OCa3Sb2 trigonal bipyramids, and an edgeedge with one OCa2Sb2 trigonal pyramid. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sb4+ atoms to form distorted OCa2Sb2 trigonal pyramids that share corners with two equivalent OCa3Sb tetrahedra, corners with eight equivalent OCa3Sb2 trigonal bipyramids, corners with two equivalent OCa2Sb2 trigonal pyramids, and edges with two equivalent OCa3Sb2 trigonal bipyramids.
DOI: 10.17188/1319069
title: Materials Data on CaBiF5 by Materials Project

description: CaBiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent BiF6 octahedra, edges with two equivalent BiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of Ca–F bond distances ranging from 2.22–2.73 Å. Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Bi–F bond distances ranging from 2.24–2.31 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1319070
title: Materials Data on ZnCrF5 by Materials Project

description: CrZnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–F bond length. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Zn–F bond distances ranging from 1.93–2.49 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cr3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Cr3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1319071
title: Materials Data on CrF5 by Materials Project

description: CrF5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one CrF5 ribbon oriented in the (0, 0, 1) direction. Cr5+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Cr–F bond distances ranging from 1.75–1.93 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. The F–Cr bond length is 1.76 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. The F–Cr bond length is 1.75 Å. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. The F–Cr bond length is 1.76 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. The F–Cr bond length is 1.76 Å.
DOI: 10.17188/1319072
title: Materials Data on Zn2Fe3O8 by Materials Project

description: Fe3Zn2O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are four shorter (1.99 Å) and two longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.27 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Zn atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Zn atom. In the third O site, O is bonded to two Fe and two equivalent Zn atoms to form a mixture of distorted edge and corner-sharing OZn2Fe2 tetrahedra.
DOI: 10.17188/1319073
title: Materials Data on MoF5 by Materials Project

description: MoF5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one molybdenum hexafluoride molecule and one molybdenum tetrafluoride molecule.