cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319520
title: Materials Data on MgSnF6 (SG:148) 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: 10.17188/1319521
title: Materials Data on TiZnF6 (SG:148) 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: 10.17188/1319522
title: Materials Data on CaSbF6 by Materials Project

description: CaSbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent F atoms to form CaF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Ca–F bond lengths are 2.29 Å. Sb is bonded to six equivalent F atoms to form SbF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Sb–F bond lengths are 2.05 Å. F is bonded in a bent 150 degrees geometry to one Ca and one Sb atom.
DOI: 10.17188/1319523
title: Materials Data on Mg(WO2)4 by Materials Project

description: Mg(WO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six WO6 octahedra, edges with three WO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. There are four inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, edges with four WO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of W–O bond distances ranging from 2.02–2.23 Å. In the second W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four WO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of W–O bond distances ranging from 2.09–2.39 Å. In the third W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of W–O bond distances ranging from 2.00–2.20 Å. In the fourth W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four WO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of W–O bond distances ranging from 2.11–2.33 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three W+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three W+3.50+ atoms to form distorted OMgW3 trigonal pyramids that share corners with two equivalent OMgW3 trigonal pyramids and edges with two equivalent OMg2W3 square pyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three W+3.50+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three W+3.50+ atoms to form OMg2W3 square pyramids that share edges with two equivalent OMg2W3 square pyramids and edges with two equivalent OMgW3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.50+ atoms.
DOI: 10.17188/1319524
title: Materials Data on TeF6 (SG:148) 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: 10.17188/1319525
title: Materials Data on Zn(SnN)2 by Materials Project

description: Zn(SnN)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Zn(SnN)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.05 Å. Sn2+ is bonded in a water-like geometry to two equivalent N3- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Sn–N bond lengths. N3- is bonded to two equivalent Zn2+ and two equivalent Sn2+ atoms to form corner-sharing NZn2Sn2 tetrahedra.
DOI: 10.17188/1319526
title: Materials Data on MgSbF6 by Materials Project

description: MgSbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg is bonded to six equivalent F atoms to form MgF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Mg–F bond lengths are 2.01 Å. Sb is bonded to six equivalent F atoms to form SbF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Sb–F bond lengths are 2.05 Å. F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom.
DOI: 10.17188/1319527
title: Materials Data on Mn2ZnN2 by Materials Project

description: Mn2ZnN2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mn2ZnN2 sheet oriented in the (0, 0, 1) direction. Mn2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Mn–N bond lengths are 1.81 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.21 Å. N3- is bonded in a see-saw-like geometry to two equivalent Mn2+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1319528
title: Materials Data on Mg(WN)2 by Materials Project

description: Mg(WN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(WN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.11 Å. W2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both W–N bond lengths are 1.92 Å. N3- is bonded to two equivalent Mg2+ and two equivalent W2+ atoms to form corner-sharing NMg2W2 tetrahedra.
DOI: 10.17188/1319529
title: Materials Data on Cu2B2C by Materials Project

description: Cu2B2C crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four B atoms to form a mixture of distorted edge and corner-sharing CuB4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.09 Å) Cu–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to four equivalent Cu1+ and one C2- atom. The B–C bond length is 1.42 Å. In the second B site, B is bonded in a distorted single-bond geometry to four equivalent Cu1+ and one C2- atom. The B–C bond length is 1.41 Å. C2- is bonded in a linear geometry to two B atoms.
DOI: 10.17188/1319530
title: Materials Data on YBiO3 by Materials Project

description: BiYO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.36 Å. Bi3+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1319531
title: Materials Data on YSnO3 by Materials Project

description: YSnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.66 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Sn–O bond distances ranging from 2.37–2.62 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Sn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Sn3+ atoms.
DOI: 10.17188/1319532
title: Materials Data on TaF5 by Materials Project

description: TaF5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one tetrafluorotantalum molecule and one TaF6 cluster. In the TaF6 cluster, Ta5+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ta–F bond distances ranging from 2.08–2.30 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1319534
title: Materials Data on YSnF5 by Materials Project

description: YSnF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent SnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Y–F bond distances ranging from 2.16–2.22 Å. Sn2+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent SnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are two shorter (2.30 Å) and four longer (2.58 Å) Sn–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Sn2+ atoms. The F–Y bond length is 2.22 Å. Both F–Sn bond lengths are 2.58 Å. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Sn2+ atoms. The F–Y bond length is 2.22 Å. Both F–Sn bond lengths are 2.58 Å.
DOI: 10.17188/1319536
title: Materials Data on CaSbF5 by Materials Project

description: CaSbF5 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 distorted CaF7 pentagonal bipyramids that share corners with four SbF6 octahedra, edges with two SbF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Ca–F bond distances ranging from 2.22–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four SbF6 octahedra, edges with two SbF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ca–F bond distances ranging from 2.22–2.78 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–F bond distances ranging from 2.14–2.32 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–F bond distances ranging from 2.15–2.33 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sb3+ atom.
DOI: 10.17188/1319537
title: Materials Data on CaCuF5 by Materials Project

description: CaCuF5 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 CuF6 octahedra, edges with two CuF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Ca–F bond distances ranging from 2.20–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four CuF6 octahedra, edges with two CuF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–41°. There are a spread of Ca–F bond distances ranging from 2.20–2.49 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Cu–F bond distances ranging from 1.82–2.01 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Cu–F bond distances ranging from 1.87–1.96 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Cu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Cu3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom.
DOI: 10.17188/1319538
title: Materials Data on BiF5 by Materials Project

description: BiF4BiF6 is alpha structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BiF4 cluster and one BiF6 cluster. In the BiF4 cluster, Bi5+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Bi–F bond distances ranging from 1.68–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the BiF6 cluster, Bi5+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.21–2.33 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Bi5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Bi5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Bi5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Bi5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom.
DOI: 10.17188/1319539
title: Materials Data on Zn(WO2)4 (SG:8) 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: 10.17188/1319540
title: Materials Data on Mg2Sn3O8 by Materials Project

description: Mg2Sn3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.38 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.14 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sn2 tetrahedra.
DOI: 10.17188/1319541
title: Materials Data on TiZnF5 by Materials Project

description: TiZnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–F bond distances ranging from 1.92–2.05 Å. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent TiF6 octahedra, edges with two equivalent TiF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Zn–F bond distances ranging from 2.00–2.53 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Ti3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1319542
title: Materials Data on CrN (SG:221) 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