cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680757
title: Materials Data on Sr4LaMn5O15 by Materials Project

description: Sr4LaMn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.81 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are ten shorter (2.69 Å) and two longer (2.75 Å) La–O bond lengths. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.80+ atoms.
DOI: 10.17188/1680759
title: Materials Data on Li10Mn2Fe3Co3O16 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: 10.17188/1680760
title: Materials Data on ZrInPd2 by Materials Project

description: Pd2ZrIn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms. All Zr–Pd bond lengths are 2.85 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent In atoms. All Pd–In bond lengths are 2.97 Å. In is bonded in a 8-coordinate geometry to eight equivalent Pd atoms.
DOI: 10.17188/1680761
title: Materials Data on CsRb3 by Materials Project

description: CsRb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing CsRb12 cuboctahedra. All Cs–Rb bond lengths are 5.15 Å. Rb is bonded in a distorted square co-planar geometry to four equivalent Cs atoms.
DOI: 10.17188/1680762
title: Materials Data on CuMoF6 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: 10.17188/1680763
title: Materials Data on K2Pt by Materials Project

description: K2Pt is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to four equivalent Pt2- atoms to form a mixture of corner and edge-sharing KPt4 tetrahedra. All K–Pt bond lengths are 3.32 Å. Pt2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1680764
title: Materials Data on Nd2MnSi2 by Materials Project

description: Nd2MnSi2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Nd2MnSi2 cluster. Nd3+ is bonded in a distorted single-bond geometry to one Si4- atom. The Nd–Si bond length is 2.96 Å. Mn2+ is bonded in a linear geometry to two equivalent Si4- atoms. Both Mn–Si bond lengths are 2.28 Å. Si4- is bonded in a distorted linear geometry to one Nd3+ and one Mn2+ atom.
DOI: 10.17188/1680765
title: Materials Data on CuNi3(CO3)8 by Materials Project

description: NiCu(CO2)8(NiO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two NiO4 clusters and one NiCu(CO2)8 sheet oriented in the (0, 1, 0) direction. In each NiO4 cluster, Ni is bonded in a square co-planar geometry to four equivalent O atoms. All Ni–O bond lengths are 1.73 Å. O is bonded in a single-bond geometry to one Ni atom. In the NiCu(CO2)8 sheet, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.11–2.33 Å. Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.13–2.37 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the fourth C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ni and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ni and one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the fifth O site, O is bonded in a single-bond geometry to one C atom. In the sixth O site, O is bonded in a single-bond geometry to one C atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ni and one C atom.
DOI: 10.17188/1680766
title: Materials Data on LiCr2(PO4)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: 10.17188/1680767
title: Materials Data on CsY(MoO4)2 by Materials Project

description: CsY(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent YO6 octahedra. There are six shorter (3.36 Å) and six longer (3.57 Å) Cs–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Y–O bond lengths are 2.26 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent YO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Y3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1680768
title: Materials Data on Ba2CaBiO6 by Materials Project

description: Ba2CaBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.10 Å. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.27 Å. Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.12 Å. O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Bi atom.
DOI: 10.17188/1680769
title: Materials Data on LaPrAl6 by Materials Project

description: PrLaAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded to twelve Al atoms to form distorted PrAl12 cuboctahedra that share corners with six equivalent PrAl12 cuboctahedra, faces with two equivalent PrAl12 cuboctahedra, and faces with six equivalent LaAl12 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.32 Å) Pr–Al bond lengths. La is bonded to twelve Al atoms to form distorted LaAl12 cuboctahedra that share corners with six equivalent LaAl12 cuboctahedra, faces with two equivalent LaAl12 cuboctahedra, and faces with six equivalent PrAl12 cuboctahedra. There are six shorter (3.21 Å) and six longer (3.32 Å) La–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent La, and six Al atoms. There are two shorter (2.77 Å) and four longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent La, and six Al atoms. Both Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1680770
title: Materials Data on Li3Mn(PO4)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: 10.17188/1680771
title: Materials Data on LiNbTe2WO12 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: 10.17188/1680772
title: Materials Data on Nd4In8Ni7 by Materials Project

description: Nd4Ni7In8 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Ni and six In atoms. There are two shorter (2.85 Å) and four longer (3.41 Å) Nd–Ni bond lengths. There are four shorter (3.41 Å) and two longer (3.48 Å) Nd–In bond lengths. In the second Nd site, Nd is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.86 Å) and two longer (3.14 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.32–3.51 Å. In the third Nd site, Nd is bonded in a 6-coordinate geometry to ten Ni and eight In atoms. There are a spread of Nd–Ni bond distances ranging from 3.12–3.28 Å. There are a spread of Nd–In bond distances ranging from 3.32–3.56 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Ni, and four In atoms. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.72 Å) and two longer (2.82 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Nd, one Ni, and five In atoms. The Ni–Ni bond length is 2.40 Å. There are a spread of Ni–In bond distances ranging from 2.63–2.90 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Nd, one Ni, and five In atoms. The Ni–Ni bond length is 2.83 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.69 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to three Nd, four Ni, and three In atoms. The Ni–Ni bond length is 2.62 Å. There are one shorter (2.49 Å) and two longer (2.66 Å) Ni–In bond lengths. There are seven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Nd, two equivalent Ni, and six In atoms. There are a spread of In–In bond distances ranging from 3.04–3.29 Å. In the second In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Ni, and four In atoms. Both In–In bond lengths are 3.02 Å. In the third In site, In is bonded in a 12-coordinate geometry to five Nd, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.11–3.19 Å. In the fourth In site, In is bonded to four equivalent Nd, four equivalent Ni, and four equivalent In atoms to form distorted face-sharing InNd4In4Ni4 cuboctahedra. In the fifth In site, In is bonded to four equivalent Nd and eight Ni atoms to form distorted face-sharing InNd4Ni8 cuboctahedra. In the sixth In site, In is bonded in a 12-coordinate geometry to five Nd, six Ni, and one In atom. In the seventh In site, In is bonded in a distorted water-like geometry to four Nd, two equivalent Ni, and six In atoms.
DOI: 10.17188/1680773
title: Materials Data on K3Fe3P4H2O17 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: 10.17188/1680774
title: Materials Data on Bi2Mo2O9 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: 10.17188/1680775
title: Materials Data on SrMg5 by Materials Project

description: SrMg5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form SrSr6Mg6 cuboctahedra that share corners with six equivalent SrSr6Mg6 cuboctahedra, corners with twelve equivalent MgMg6 cuboctahedra, edges with six equivalent SrSr6Mg6 cuboctahedra, faces with two equivalent MgMg6 cuboctahedra, and faces with six equivalent SrSr6Mg6 cuboctahedra. All Sr–Sr bond lengths are 3.52 Å. All Sr–Mg bond lengths are 3.60 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to six Mg atoms to form distorted MgMg6 cuboctahedra that share corners with six equivalent SrSr6Mg6 cuboctahedra, corners with six equivalent MgMg6 cuboctahedra, edges with six equivalent MgMg6 cuboctahedra, a faceface with one SrSr6Mg6 cuboctahedra, and a faceface with one MgMg6 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to six equivalent Mg atoms to form distorted edge-sharing MgMg6 cuboctahedra.
DOI: 10.17188/1680776
title: Materials Data on Fe3OF5 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: 10.17188/1680777
title: Materials Data on Nd2Ni7 by Materials Project

description: Nd2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.88–3.22 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.90–3.30 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5Ni7 cuboctahedra, edges with six equivalent NiNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to four equivalent Nd and eight Ni atoms to form NiNd4Ni8 cuboctahedra that share corners with sixteen NiNd5Ni7 cuboctahedra, edges with ten NiNd5Ni7 cuboctahedra, and faces with ten NiNd4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.52 Å. In the fourth Ni site, Ni is bonded to five Nd and seven Ni atoms to form distorted NiNd5Ni7 cuboctahedra that share corners with seventeen NiNd6Ni6 cuboctahedra, edges with eight NiNd4Ni8 cuboctahedra, and faces with fourteen NiNd6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.52 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms.
DOI: 10.17188/1680778
title: Materials Data on U3S5 by Materials Project

description: U3S5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of U–S bond distances ranging from 2.75–3.24 Å. In the second U+3.33+ site, U+3.33+ is bonded in a 10-coordinate geometry to eight equivalent S2- atoms. All U–S bond lengths are 2.82 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent U+3.33+ atoms to form distorted edge-sharing SU4 tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six U+3.33+ atoms.
DOI: 10.17188/1680779
title: Materials Data on ThCoGe2 by Materials Project

description: ThCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Th–Co bond lengths are 3.21 Å. There are a spread of Th–Ge bond distances ranging from 3.16–3.34 Å. Co is bonded in a 5-coordinate geometry to four equivalent Th and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.31–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Th, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Co atoms.
DOI: 10.17188/1680780
title: Materials Data on MgH10SO9 by Materials Project

description: (H2O)5MgOSO3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one MgH8SO8 ribbon oriented in the (0, 1, -1) direction. In the MgH8SO8 ribbon, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1680781
title: Materials Data on Li2VF6 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