cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319094
title: Materials Data on Ca3Fe2(RhO6)2 by Materials Project

description: Ca3Fe2(RhO6)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent O atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Fe–O bond lengths are 1.96 Å. In the second Fe site, Fe is bonded to six equivalent O atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Fe–O bond lengths are 2.08 Å. Rh is bonded to six O atoms to form RhO6 octahedra that share faces with two FeO6 pentagonal pyramids. There is three shorter (1.96 Å) and three longer (1.99 Å) Rh–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Ca, one Fe, and one Rh atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one Fe, and one Rh atom.
DOI: 10.17188/1319095
title: Materials Data on Mo3O8 by Materials Project

description: Mo3O8 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (0, 0, 1) direction. Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo+5.33+ atoms.
DOI: 10.17188/1319097
title: Materials Data on AlNiO3 by Materials Project

description: NiAlO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with four equivalent AlO6 pentagonal pyramids, and edges with four equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–O bond distances ranging from 1.86–2.20 Å. Al3+ is bonded to six O2- atoms to form distorted AlO6 pentagonal pyramids that share corners with four equivalent NiO6 octahedra, corners with two equivalent AlO6 pentagonal pyramids, edges with four equivalent NiO6 octahedra, and edges with two equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–77°. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ni3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1319098
title: Materials Data on ZnSbF5 by Materials Project

description: ZnSbF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Zn–F bond distances ranging from 1.39–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.79–2.86 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.73 Å. In the second Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.63–2.27 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to one Zn2+, one Sb3+, and one F1- atom. The F–F bond length is 2.19 Å. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zn2+ and one F1- atom. The F–F bond length is 2.61 Å. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to one Zn2+, one Sb3+, and three F1- atoms. The F–F bond length is 2.27 Å. In the sixth F1- site, F1- is bonded in an L-shaped geometry to one Zn2+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one F1- atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a distorted linear geometry to one Zn2+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sb3+ atom.
DOI: 10.17188/1319099
title: Materials Data on CaTiF4 by Materials Project

description: CaTiF4 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 in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Ca–F bond lengths. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. All Ti–F bond lengths are 2.06 Å. In the second Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ti–F bond distances ranging from 2.05–2.07 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom.
DOI: 10.17188/1319100
title: Materials Data on Ti3Zn2O8 by Materials Project

description: Zn2Ti3O8 is Marcasite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1319101
title: Materials Data on Mg2Ti3O8 by Materials Project

description: Mg2Ti3O8 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 2.11–2.28 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ti2 tetrahedra.
DOI: 10.17188/1319102
title: Materials Data on VF5 by Materials Project

description: VF5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one VF5 ribbon oriented in the (0, 0, 1) direction. V5+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–F bond distances ranging from 1.77–1.95 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.78 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å.
DOI: 10.17188/1319103
title: Materials Data on Mg2Mo3O8 by Materials Project

description: Mg2Mo3O8 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 2.11–2.34 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are four shorter (2.06 Å) and two longer (2.15 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.02–2.11 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 Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mo2 tetrahedra.
DOI: 10.17188/1319104
title: Materials Data on CrF5 by Materials Project

description: CrF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cr5+ is bonded to six F1- atoms to form edge-sharing CrF6 octahedra. There is two shorter (1.77 Å) and four longer (1.94 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Cr5+ and two equivalent F1- atoms. Both F–F bond lengths are 3.01 Å. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ and two equivalent F1- atoms. Both F–F bond lengths are 2.79 Å. In the third F1- site, F1- is bonded in a 10-coordinate geometry to ten F1- atoms. Both F–F bond lengths are 3.03 Å.
DOI: 10.17188/1319105
title: Materials Data on CaFeF5 (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: 10.17188/1319106
title: Materials Data on MgCoF5 (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: 10.17188/1319107
title: Materials Data on ZnCoF5 by Materials Project

description: CoZnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Co–F bond distances ranging from 1.85–2.04 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Co–F bond distances ranging from 1.85–2.04 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four CoF6 octahedra, edges with two CoF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Zn–F bond distances ranging from 2.01–2.52 Å. In the second Zn2+ site, Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four CoF6 octahedra, edges with two CoF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Zn–F bond distances ranging from 2.02–2.59 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Co3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Co3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Co3+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Co3+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Co3+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Co3+ and two Zn2+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom.
DOI: 10.17188/1319108
title: Materials Data on V3Se2ClO8 (SG:2) 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: 10.17188/1319109
title: Materials Data on ZnNiF5 by Materials Project

description: NiZnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ni–F bond distances ranging from 1.82–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ni–F bond distances ranging from 1.82–2.02 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Zn–F bond distances ranging from 1.96–2.48 Å. In the second Zn2+ site, Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Zn–F bond distances ranging from 1.96–2.47 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ni3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ni3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom.
DOI: 10.17188/1319110
title: Materials Data on VZnF5 by Materials Project

description: VZnF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VZnF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.07–2.23 Å. In the second V3+ site, V3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of V–F bond distances ranging from 1.66–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.52–2.47 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.50–2.47 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one V3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one V3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one V3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to one V3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom.
DOI: 10.17188/1319111
title: Materials Data on MgVF5 by Materials Project

description: MgVF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgVF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.46–2.50 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.47–2.48 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.04–2.26 Å. In the second V3+ site, V3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of V–F bond distances ranging from 1.65–2.04 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one V3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one V3+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one V3+ atom.