cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1706959
title: Materials Data on MgCuPt2 by Materials Project

description: MgPt2Cu crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two MgPt2Cu ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mg–Pt bond lengths are 2.47 Å. Pt2- is bonded in a linear geometry to one Mg2+ and one Cu2+ atom. The Pt–Cu bond length is 2.36 Å. Cu2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1706960
title: Materials Data on ScCo2Ge by Materials Project

description: ScCo2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScCo2Ge ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Co atoms. Both Sc–Co bond lengths are 2.06 Å. Co is bonded in a linear geometry to one Sc and one Ge atom. The Co–Ge bond length is 2.24 Å. Ge is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1706961
title: Materials Data on CaMn3O4 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: 10.17188/1706962
title: Materials Data on Zr5Sb3C by Materials Project

description: Zr5CSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.60+ sites. In the first Zr+2.60+ site, Zr+2.60+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Zr–Sb bond lengths are 2.96 Å. In the second Zr+2.60+ site, Zr+2.60+ is bonded in a 7-coordinate geometry to two equivalent C4- and five equivalent Sb3- atoms. Both Zr–C bond lengths are 2.37 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.33 Å. C4- is bonded to six equivalent Zr+2.60+ atoms to form face-sharing CZr6 octahedra. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.60+ atoms.
DOI: 10.17188/1706964
title: Materials Data on Mo(HO2)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: 10.17188/1706965
title: Materials Data on Sr2TlHg by Materials Project

description: Sr2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Sr–Hg bond lengths are 3.52 Å. All Sr–Tl bond lengths are 3.52 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1706966
title: Materials Data on Mn6O5F7 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: 10.17188/1706967
title: Materials Data on La4Re(NiO4)3 by Materials Project

description: La4Re(NiO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent ReO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–3.00 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (1.97 Å) Re–O bond length. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent ReO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NiO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.08 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.04 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Re6+, and one Ni2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent La3+, one Re6+, and one Ni2+ atom.
DOI: 10.17188/1706968
title: Materials Data on Sm2NiRuO6 by Materials Project

description: Sm2RuNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.75 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are two shorter (2.06 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Ru4+, and one Ni2+ atom to form distorted corner-sharing OSm2NiRu trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Ru4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Ru4+, and one Ni2+ atom.
DOI: 10.17188/1706970
title: Materials Data on Na7Fe4(PO4)6 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: 10.17188/1706971
title: Materials Data on SmCu5Sn by Materials Project

description: SmCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Sm–Cu bond distances ranging from 2.91–3.37 Å. There are two shorter (3.30 Å) and two longer (3.40 Å) Sm–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Sm, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuSm3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.58 Å. Both Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to three equivalent Sm, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuSm3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.55 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Sm, six Cu, and one Sn atom. The Cu–Cu bond length is 3.06 Å. The Cu–Sn bond length is 2.80 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Sm, five Cu, and three equivalent Sn atoms. There are one shorter (2.65 Å) and two longer (3.04 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Sm and ten Cu atoms.
DOI: 10.17188/1706972
title: Materials Data on NiH7C3NO6 by Materials Project

description: NiH3(CO2)3NH4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four ammonium molecules and one NiH3(CO2)3 framework. In the NiH3(CO2)3 framework, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.15 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom.
DOI: 10.17188/1706973
title: Materials Data on Ag3SBr by Materials Project

description: Ag3SBr crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.52 Å. There are one shorter (2.94 Å) and one longer (3.20 Å) Ag–Br bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Ag–S bond lengths. Both Ag–Br bond lengths are 3.11 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. There are one shorter (2.48 Å) and one longer (2.53 Å) Ag–S bond lengths. Both Ag–Br bond lengths are 3.10 Å. S2- is bonded to six Ag1+ atoms to form distorted corner-sharing SAg6 pentagonal pyramids. Br1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.
DOI: 10.17188/1706974
title: Materials Data on Cs2KAlCl6 by Materials Project

description: Cs2KAlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.05 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.36 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Al3+ atom.
DOI: 10.17188/1706975
title: Materials Data on Ba(GaO2)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: 10.17188/1706977
title: Materials Data on Ba2NaIn by Materials Project

description: NaBa2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaBa2In ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Ba atoms. Both Na–Ba bond lengths are 3.86 Å. Ba is bonded in a distorted linear geometry to one Na and one In atom. The Ba–In bond length is 3.34 Å. In is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1706978
title: Materials Data on Ce2MgZn by Materials Project

description: MgCe2Zn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. All Mg–Ce bond lengths are 3.34 Å. Ce is bonded in a 8-coordinate geometry to four equivalent Mg and four equivalent Zn atoms. All Ce–Zn bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1706979
title: Materials Data on Li(HoGe)4 by Materials Project

description: Ho4LiGe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a distorted T-shaped geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.70–3.17 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.97–3.38 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.85–3.03 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Ho, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Ho, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Ho, and one Ge atom.
DOI: 10.17188/1706980
title: Materials Data on Rb4NaW2N5O by Materials Project

description: Rb4NaW2N5O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to two equivalent N3- and one O2- atom. There are one shorter (3.10 Å) and one longer (3.12 Å) Rb–N bond lengths. The Rb–O bond length is 2.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five N3- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.10–3.57 Å. The Rb–O bond length is 2.87 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Rb–N bond distances ranging from 2.86–3.15 Å. There are one shorter (3.07 Å) and one longer (3.31 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Rb–N bond distances ranging from 2.92–3.08 Å. Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN3O tetrahedra and edges with two equivalent NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.43–2.48 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to three N3- and one O2- atom to form WN3O tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two equivalent WN4 tetrahedra. There is one shorter (1.82 Å) and two longer (1.93 Å) W–N bond length. The W–O bond length is 1.87 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two equivalent WN3O tetrahedra. There are a spread of W–N bond distances ranging from 1.83–2.00 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Rb1+ and two W6+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Rb1+, two equivalent Na1+, and one W6+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Na1+, and one W6+ atom. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Rb1+ and two W6+ atoms. O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom.
DOI: 10.17188/1706981
title: Materials Data on Fe2Co(PO4)3 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: 10.17188/1706982
title: Materials Data on CaSeO4 by Materials Project

description: CaSeO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.55 Å) Ca–O bond lengths. Se6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Se–O bond lengths are 1.68 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom.
DOI: 10.17188/1706983
title: Materials Data on Ca5Cr3O12 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: 10.17188/1706984
title: Materials Data on Ac3I by Materials Project

description: Ac3I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded in a distorted see-saw-like geometry to four equivalent I atoms. There are two shorter (3.77 Å) and two longer (3.96 Å) Ac–I bond lengths. I is bonded to twelve equivalent Ac atoms to form a mixture of corner and face-sharing IAc12 cuboctahedra.
DOI: 10.17188/1706985
title: Materials Data on Nb2(Ni7B2)3 by Materials Project

description: Ni21Nb2B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Nb–Ni bond lengths are 2.45 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.54 Å. Both Ni–B bond lengths are 2.06 Å. In the second Ni site, Ni is bonded to one Nb and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiNbB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the third Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1706986
title: Materials Data on HfTlAu2 by Materials Project

description: HfAu2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfAu2Tl ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.64 Å. Au is bonded in a linear geometry to one Hf and one Tl atom. The Au–Tl bond length is 2.91 Å. Tl is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1706987
title: Materials Data on Er4Ge6Ir7 by Materials Project

description: Er4Ir7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Ir and six equivalent Ge atoms to form ErGe6Ir6 cuboctahedra that share corners with twelve equivalent ErGe6Ir6 cuboctahedra, faces with six equivalent ErGe6Ir6 cuboctahedra, and faces with two equivalent IrGe6 octahedra. All Er–Ir bond lengths are 2.96 Å. All Er–Ge bond lengths are 3.01 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ge atoms to form IrGe6 octahedra that share faces with eight equivalent ErGe6Ir6 cuboctahedra. All Ir–Ge bond lengths are 2.64 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.60 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Er and five Ir atoms.
DOI: 10.17188/1706988
title: Materials Data on U(SO4)2 by Materials Project

description: U(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.43 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom.
DOI: 10.17188/1706989
title: Materials Data on AlVMoO7 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