cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704518
title: Materials Data on Mg3In by Materials Project

description: Mg3In crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with twelve equivalent MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with eighteen MgMg9In3 cuboctahedra, and faces with twelve MgMg9In3 cuboctahedra. There are three shorter (3.13 Å) and six longer (3.32 Å) Mg–Mg bond lengths. All Mg–In bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with six equivalent InMg6 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with eighteen MgMg9In3 cuboctahedra, and faces with eighteen MgMg9In3 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with seventeen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with sixteen MgMg9In3 cuboctahedra, and faces with fifteen MgMg9In3 cuboctahedra. There are three shorter (3.13 Å) and six longer (3.32 Å) Mg–Mg bond lengths. All Mg–In bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to sixteen Mg atoms to form MgMg16 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with sixteen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with eighteen MgMg9In3 cuboctahedra, and faces with thirty-four MgMg9In3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–6.63 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with seventeen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with sixteen MgMg9In3 cuboctahedra, and faces with fifteen MgMg9In3 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. All Mg–In bond lengths are 3.15 Å. In is bonded to six equivalent Mg atoms to form distorted InMg6 cuboctahedra that share corners with eighteen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, and edges with eighteen MgMg9In3 cuboctahedra.
DOI: 10.17188/1704519
title: Materials Data on C4NCl3 by Materials Project

description: ClCCN(CCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloro(methylimino)methane molecules and sixteen chloromethane molecules.
DOI: 10.17188/1704520
title: Materials Data on UClO5 by Materials Project

description: UO5Cl crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two UO5Cl ribbons oriented in the (0, 1, 0) direction. there are two inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.80–2.60 Å. In the second U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.84–2.75 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.59 Å. In the fifth O site, O is bonded in a water-like geometry to two U atoms. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a water-like geometry to two U atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a single-bond geometry to one U atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17188/1704521
title: Materials Data on Er2O3 by Materials Project

description: Er2O3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five O2- atoms to form corner-sharing ErO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.14–2.26 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the second O2- site, O2- is bonded to four Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to four Er3+ atoms.
DOI: 10.17188/1704522
title: Materials Data on CaZnSiO5 by Materials Project

description: CaZnSiO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are five inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Ca atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zn, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, two equivalent Zn, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zn, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one Si atom.
DOI: 10.17188/1704523
title: Materials Data on V2Cu5(HO3)4 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: 10.17188/1704524
title: Materials Data on CoNiN 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: 10.17188/1704525
title: Materials Data on KLa2N7 by Materials Project

description: KLa2N7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six N1- atoms. There are a spread of K–N bond distances ranging from 2.91–3.22 Å. La3+ is bonded in a 6-coordinate geometry to six N1- atoms. There are a spread of La–N bond distances ranging from 2.46–2.63 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded to one K1+, two equivalent La3+, and one N1- atom to form distorted corner-sharing NKLa2N trigonal pyramids. The N–N bond length is 1.31 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to two equivalent N1- atoms. In the third N1- site, N1- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one N1- atom. The N–N bond length is 1.23 Å. In the fourth N1- site, N1- is bonded in a 4-coordinate geometry to one K1+, two equivalent La3+, and one N1- atom.
DOI: 10.17188/1704526
title: Materials Data on ZnPbN2 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: 10.17188/1704527
title: Materials Data on PuB2Ru by Materials Project

description: PuRuB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Pu–B bond distances ranging from 2.64–2.91 Å. Ru3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Ru–B bond distances ranging from 2.25–2.33 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Pu3+, three equivalent Ru3+, and two equivalent B3- atoms. There is one shorter (1.76 Å) and one longer (1.82 Å) B–B bond length.
DOI: 10.17188/1704528
title: Materials Data on PmYTl2 by Materials Project

description: PmYTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.33 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.33 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Y atoms.
DOI: 10.17188/1704529
title: Materials Data on Ti5MnSb2 by Materials Project

description: Ti5MnSb2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Mn and four equivalent Sb atoms. Both Ti–Mn bond lengths are 2.58 Å. There are a spread of Ti–Sb bond distances ranging from 2.82–3.10 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.57 Å. All Ti–Sb bond lengths are 2.75 Å. Mn is bonded in a 10-coordinate geometry to eight equivalent Ti and two equivalent Mn atoms. Both Mn–Mn bond lengths are 2.57 Å. Sb is bonded in a 10-coordinate geometry to ten Ti atoms.
DOI: 10.17188/1704531
title: Materials Data on In3AsF6 by Materials Project

description: In3AsF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.72 Å) and two longer (2.73 Å) In–F bond lengths. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.64 Å) and two longer (2.82 Å) In–F bond lengths. In the third In3+ site, In3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.68 Å) and two longer (2.83 Å) In–F bond lengths. As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 2.06–2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two In3+ and one As3- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three In3+ and one As3- atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to one In3+ and one As3- atom.
DOI: 10.17188/1704532
title: Materials Data on Gd3Se2NO by Materials Project

description: Gd3NSe2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to two equivalent N3-, three equivalent Se2-, and two equivalent O2- atoms. Both Gd–N bond lengths are 2.37 Å. There are one shorter (3.08 Å) and two longer (3.12 Å) Gd–Se bond lengths. There are one shorter (2.31 Å) and one longer (2.36 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to one N3-, three Se2-, and two equivalent O2- atoms. The Gd–N bond length is 2.25 Å. There are one shorter (2.98 Å) and two longer (3.06 Å) Gd–Se bond lengths. Both Gd–O bond lengths are 2.31 Å. In the third Gd3+ site, Gd3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing GdSe5N octahedra. The Gd–N bond length is 2.19 Å. There are a spread of Gd–Se bond distances ranging from 2.88–3.26 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share corners with five equivalent SeGd5 square pyramids, corners with two equivalent NGd4 tetrahedra, corners with two equivalent OGd4 tetrahedra, and edges with two equivalent OGd4 tetrahedra. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. In the second Se2- site, Se2- is bonded to five Gd3+ atoms to form distorted SeGd5 square pyramids that share corners with two equivalent OGd4 tetrahedra, corners with five equivalent NGd4 tetrahedra, edges with four equivalent SeGd5 square pyramids, and an edgeedge with one OGd4 tetrahedra. O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with two equivalent SeGd5 square pyramids, corners with two equivalent NGd4 tetrahedra, corners with two equivalent OGd4 tetrahedra, an edgeedge with one SeGd5 square pyramid, an edgeedge with one OGd4 tetrahedra, and edges with two equivalent NGd4 tetrahedra.
DOI: 10.17188/1704533
title: Materials Data on Rb2ScInBr6 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: 10.17188/1704534
title: Materials Data on Pr2(SO4)3 by Materials Project

description: Pr2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.80 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom.
DOI: 10.17188/1704535
title: Materials Data on Sn(C6F5)4 by Materials Project

description: Sn(C)4(CF)20 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules, eighty fluoromethane molecules, and sixteen methane molecules.
DOI: 10.17188/1704536
title: Materials Data on Li5V3P8O29 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: 10.17188/1704537
title: Materials Data on KSm(MoO4)2 by Materials Project

description: KSm(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.93 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.60 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one Mo6+ atom.
DOI: 10.17188/1704539
title: Materials Data on Dy6Co2Sn by Materials Project

description: Dy6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.71 Å) and one longer (3.20 Å) Dy–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.34 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.91 Å) and one longer (3.12 Å) Dy–Co bond lengths. There are one shorter (3.22 Å) and one longer (3.65 Å) Dy–Sn bond lengths. In the third Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.74 Å) and two longer (2.88 Å) Dy–Co bond lengths. The Dy–Sn bond length is 3.40 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Dy atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Dy atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Dy atoms.
DOI: 10.17188/1704540
title: Materials Data on LiYb(CN2)2 by Materials Project

description: LiYb(CN2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share edges with two equivalent LiN6 octahedra and edges with four equivalent YbN6 octahedra. There are a spread of Li–N bond distances ranging from 2.22–2.56 Å. Yb3+ is bonded to six N3- atoms to form YbN6 octahedra that share edges with two equivalent YbN6 octahedra and edges with four equivalent LiN6 octahedra. There are a spread of Yb–N bond distances ranging from 2.39–2.42 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Yb3+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Yb3+, and one C4+ atom.
DOI: 10.17188/1704541
title: Materials Data on MgCrH10O9 by Materials Project

description: MgCr(HO)8H2O crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one MgCr(HO)8 ribbon oriented in the (0, -1, 1) direction. In the MgCr(HO)8 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 CrO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CrO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar 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 trigonal planar 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 Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Cr6+ atom.
DOI: 10.17188/1704543
title: Materials Data on BaTi(AsO4)2 by Materials Project

description: BaTi(AsO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.29 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There is two shorter (1.91 Å) and four longer (1.99 Å) Ti–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of As–O bond distances ranging from 1.69–1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.
DOI: 10.17188/1704544
title: Materials Data on VO2 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