cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707026
title: Materials Data on MnBP(HO3)2 by Materials Project

description: MnBP(HO3)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.28 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one B3+, and one H1+ atom.
DOI: 10.17188/1707027
title: Materials Data on KGaH9C3F by Materials Project

description: KGaC3H9F is alpha Po structured and crystallizes in the cubic F-43c space group. The structure is zero-dimensional and consists of eight KGaC3H9F clusters. K1+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All K–F bond lengths are 2.73 Å. Ga3+ is bonded in a tetrahedral geometry to three equivalent C4- and one F1- atom. All Ga–C bond lengths are 1.99 Å. The Ga–F bond length is 2.05 Å. C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share corners with two equivalent CGaH3 tetrahedra and a cornercorner with one FK3Ga trigonal pyramid. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. F1- is bonded to three equivalent K1+ and one Ga3+ atom to form distorted FK3Ga trigonal pyramids that share corners with three equivalent CGaH3 tetrahedra and edges with three equivalent FK3Ga trigonal pyramids.
DOI: 10.17188/1707028
title: Materials Data on SnSbPt by Materials Project

description: PtSnSb is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to four equivalent Sn4+ and two equivalent Sb2- atoms to form PtSn4Sb2 octahedra that share corners with eight equivalent PtSn2Sb4 octahedra, corners with two equivalent SbSbPt3 tetrahedra, and edges with two equivalent PtSn4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Pt–Sn bond lengths are 2.72 Å. Both Pt–Sb bond lengths are 2.67 Å. In the second Pt2- site, Pt2- is bonded to two equivalent Sn4+ and four equivalent Sb2- atoms to form PtSn2Sb4 octahedra that share corners with eight equivalent PtSn4Sb2 octahedra, corners with four equivalent SbSbPt3 tetrahedra, and edges with two equivalent PtSn2Sb4 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. Both Pt–Sn bond lengths are 2.72 Å. All Pt–Sb bond lengths are 2.70 Å. Sn4+ is bonded in a distorted trigonal planar geometry to three Pt2- atoms. Sb2- is bonded to three Pt2- and one Sb2- atom to form distorted SbSbPt3 tetrahedra that share corners with three PtSn4Sb2 octahedra, corners with five equivalent SbSbPt3 tetrahedra, and an edgeedge with one SbSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The Sb–Sb bond length is 2.93 Å.
DOI: 10.17188/1707030
title: Materials Data on Ba3As4(HO7)2 by Materials Project

description: Ba3As4(HO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.16 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.88 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two As5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom.
DOI: 10.17188/1707031
title: Materials Data on TmRu3 by Materials Project

description: TmRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Ru atoms to form a mixture of edge, corner, and face-sharing TmRu12 cuboctahedra. There are four shorter (2.82 Å) and eight longer (2.85 Å) Tm–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Tm atoms to form a mixture of distorted edge and corner-sharing RuTm4 cuboctahedra. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Tm atoms.
DOI: 10.17188/1707032
title: Materials Data on La3NbGa5O14 by Materials Project

description: La3NbGa5O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.93 Å. Nb4+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Nb–O bond lengths are 2.07 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.88 Å) and two longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb4+, and one Ga3+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ga3+ atoms.
DOI: 10.17188/1707033
title: Materials Data on Ta2FeW by Materials Project

description: Ta2WFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2WFe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one W and one Fe atom. The Ta–W bond length is 2.36 Å. The Ta–Fe bond length is 2.32 Å. W is bonded in a linear geometry to two equivalent Ta atoms. Fe is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1707034
title: Materials Data on Mn3NiO10 by Materials Project

description: Mn3NiO10 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Mn3NiO10 sheets oriented in the (0, 0, 1) direction. Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and edges with five equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is three shorter (1.82 Å) and three longer (1.94 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+5.33+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ni4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+5.33+ and one Ni4+ atom.
DOI: 10.17188/1707035
title: Materials Data on Na2Cd11 by Materials Project

description: Cd11Na2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Na–Cd bond distances ranging from 3.36–3.59 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.03 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Na and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.90–3.21 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.22 Å. In the fourth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Na and five Cd atoms. The Cd–Cd bond length is 3.15 Å. In the fifth Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Na and six Cd atoms.
DOI: 10.17188/1707036
title: Materials Data on Ca7IrN6 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: 10.17188/1707037
title: Materials Data on Mn4Fe2P3 by Materials Project

description: Mn4Fe2P3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are three shorter (2.46 Å) and two longer (2.47 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four Fe and four P atoms. There are two shorter (2.64 Å) and two longer (2.68 Å) Mn–Fe bond lengths. There are a spread of Mn–P bond distances ranging from 2.28–2.32 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four Fe and four P atoms. There are two shorter (2.63 Å) and two longer (2.69 Å) Mn–Fe bond lengths. There are a spread of Mn–P bond distances ranging from 2.28–2.31 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to four Fe and four P atoms. All Mn–Fe bond lengths are 2.70 Å. There are a spread of Mn–P bond distances ranging from 2.26–2.31 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to six Mn and five P atoms. There are a spread of Fe–P bond distances ranging from 2.45–2.50 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to six Mn and five P atoms. There are a spread of Fe–P bond distances ranging from 2.45–2.50 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Mn and four Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Mn and four Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to seven Mn and two Fe atoms.
DOI: 10.17188/1707039
title: Materials Data on TeC2(NO2)4 by Materials Project

description: (N2CO)2TeO6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight imino-oxaziridine molecules and four TeO6 clusters. In each TeO6 cluster, Te4+ is bonded in a water-like geometry to four O2- atoms. There are two shorter (1.82 Å) and two longer (3.00 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Te4+ and one O2- atom. The O–O bond length is 1.23 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1707041
title: Materials Data on K2ScAuCl6 by Materials Project

description: K2ScAuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.70 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.72 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Sc3+, and one Au1+ atom.
DOI: 10.17188/1707042
title: Materials Data on PdPtAu by Materials Project

description: PtPdAu crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pt is bonded to six equivalent Pt, three equivalent Pd, and three equivalent Au atoms to form PtPd3Pt6Au3 cuboctahedra that share corners with three equivalent PdPd6Pt3Au3 cuboctahedra, corners with three equivalent AuPd3Pt3Au6 cuboctahedra, corners with six equivalent PtPd3Pt6Au3 cuboctahedra, edges with six equivalent PtPd3Pt6Au3 cuboctahedra, edges with nine equivalent PdPd6Pt3Au3 cuboctahedra, edges with nine equivalent AuPd3Pt3Au6 cuboctahedra, faces with six equivalent PtPd3Pt6Au3 cuboctahedra, faces with six equivalent PdPd6Pt3Au3 cuboctahedra, and faces with six equivalent AuPd3Pt3Au6 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. All Pt–Pd bond lengths are 2.78 Å. All Pt–Au bond lengths are 2.91 Å. Pd is bonded to three equivalent Pt, six equivalent Pd, and three equivalent Au atoms to form PdPd6Pt3Au3 cuboctahedra that share corners with three equivalent PtPd3Pt6Au3 cuboctahedra, corners with three equivalent AuPd3Pt3Au6 cuboctahedra, corners with six equivalent PdPd6Pt3Au3 cuboctahedra, edges with six equivalent PdPd6Pt3Au3 cuboctahedra, edges with nine equivalent PtPd3Pt6Au3 cuboctahedra, edges with nine equivalent AuPd3Pt3Au6 cuboctahedra, faces with six equivalent PtPd3Pt6Au3 cuboctahedra, faces with six equivalent PdPd6Pt3Au3 cuboctahedra, and faces with six equivalent AuPd3Pt3Au6 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. All Pd–Au bond lengths are 2.86 Å. Au is bonded to three equivalent Pt, three equivalent Pd, and six equivalent Au atoms to form AuPd3Pt3Au6 cuboctahedra that share corners with three equivalent PtPd3Pt6Au3 cuboctahedra, corners with three equivalent PdPd6Pt3Au3 cuboctahedra, corners with six equivalent AuPd3Pt3Au6 cuboctahedra, edges with six equivalent AuPd3Pt3Au6 cuboctahedra, edges with nine equivalent PtPd3Pt6Au3 cuboctahedra, edges with nine equivalent PdPd6Pt3Au3 cuboctahedra, faces with six equivalent PtPd3Pt6Au3 cuboctahedra, faces with six equivalent PdPd6Pt3Au3 cuboctahedra, and faces with six equivalent AuPd3Pt3Au6 cuboctahedra. All Au–Au bond lengths are 2.85 Å.
DOI: 10.17188/1707044
title: Materials Data on KMg6Zr by Materials Project

description: KMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with six equivalent ZrMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.29–3.34 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, four Mg, and two equivalent Zr atoms. There are two shorter (3.23 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are one shorter (3.33 Å) and one longer (3.34 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, four equivalent Mg, and two equivalent Zr atoms. All Mg–Mg bond lengths are 3.25 Å. Both Mg–Zr bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, seven Mg, and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.48 Å. Both Mg–Zr bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.19 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with six equivalent ZrMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra.
DOI: 10.17188/1707045
title: Materials Data on Ir(N3O4)3 by Materials Project

description: (Ir(NO2)6)2(N2)3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four Ir(NO2)6 clusters. In each Ir(NO2)6 cluster, Ir3+ is bonded in a cuboctahedral geometry to twelve equivalent O2- atoms. All Ir–O bond lengths are 2.26 Å. N+2.33+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All N–O bond lengths are 1.95 Å. O2- is bonded in a 3-coordinate geometry to one Ir3+ and two equivalent N+2.33+ atoms.
DOI: 10.17188/1707046
title: Materials Data on LiCoP2O7 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: 10.17188/1707047
title: Materials Data on V3CrO10 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: 10.17188/1707049
title: Materials Data on Ba5V5O14 by Materials Project

description: Ba5V5O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.26 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.36 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. In the second V+3.60+ site, V+3.60+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of V–O bond distances ranging from 1.75–1.87 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form face-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+3.60+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two V+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms.