cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699658
title: Materials Data on ReP3H48C20S4N8OF18 by Materials Project

description: ReC20N8H48S4O(PF6)3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal P4nc space group. The structure is zero-dimensional and consists of six PF6 clusters and two ReC20N8H48S4O clusters. In each PF6 cluster, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.65 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one P atom. In each ReC20N8H48S4O cluster, Re is bonded in a distorted single-bond geometry to four equivalent S and one O atom. All Re–S bond lengths are 2.35 Å. The Re–O bond length is 1.71 Å. There are five inequivalent C sites. In the first C site, C is bonded to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two N and one S atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.78 Å. In the third C site, C is bonded to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one N and three H atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three C atoms. In the second N site, N is bonded in a trigonal planar geometry to three C atoms. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. S is bonded in a bent 120 degrees geometry to one Re and one C atom. O is bonded in a single-bond geometry to one Re atom.
DOI: 10.17188/1699660
title: Materials Data on Li2Co(SiO3)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: 10.17188/1699661
title: Materials Data on LiSm4Tm4O12 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: 10.17188/1699663
title: Materials Data on Ba2Fe2S2OF2 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: 10.17188/1699664
title: Materials Data on VP2NCl10O 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: 10.17188/1699666
title: Materials Data on Ti3Sn5S12 by Materials Project

description: Ti3Sn5S12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.51 Å. In the second Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with two equivalent SnS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.36–2.54 Å. In the third Ti4+ site, Ti4+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.50 Å. There are five inequivalent Sn+2.40+ sites. In the first Sn+2.40+ site, Sn+2.40+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.02 Å. In the second Sn+2.40+ site, Sn+2.40+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.61–3.15 Å. In the third Sn+2.40+ site, Sn+2.40+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–3.10 Å. In the fourth Sn+2.40+ site, Sn+2.40+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.60–3.03 Å. In the fifth Sn+2.40+ site, Sn+2.40+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with two equivalent SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.59 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sn+2.40+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sn+2.40+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sn+2.40+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sn+2.40+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn+2.40+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Sn+2.40+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Sn+2.40+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Sn+2.40+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Sn+2.40+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti4+ and one Sn+2.40+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Sn+2.40+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Ti4+ and one Sn+2.40+ atom.
DOI: 10.17188/1699668
title: Materials Data on CuH8N2(OF2)2 by Materials Project

description: CuN2H8(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuN2H8(OF2)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Cu–F bond distances ranging from 1.91–2.49 Å. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.56 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom.
DOI: 10.17188/1699669
title: Materials Data on BaAl3(PO7)2 by Materials Project

description: BaAl3(PO7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six PO4 tetrahedra and faces with six AlO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.94 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two equivalent Al atoms. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Al atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Al atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ba and two equivalent Al atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom.
DOI: 10.17188/1699670
title: Materials Data on MnRhN2 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: 10.17188/1699671
title: Materials Data on Nb(Mo3S4)2 by Materials Project

description: Nb(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.54 Å) and six longer (2.86 Å) Nb–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Nb2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Nb2+ and four equivalent Mo+2.33+ atoms.
DOI: 10.17188/1699672
title: Materials Data on Ni(CO)6 by Materials Project

description: Ni(C)2(CO)4O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four hydrogen peroxide molecules, eight methane molecules, and four nickel molecules.
DOI: 10.17188/1699674
title: Materials Data on Sr2CaOsO6 by Materials Project

description: Sr2CaOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent OsO6 octahedra. All Sr–O bond lengths are 2.94 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.23 Å. Os6+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ca2+, and one Os6+ atom.
DOI: 10.17188/1699675
title: Materials Data on La2MgAl by Materials Project

description: MgLa2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgLa2Al ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent La atoms. Both Mg–La bond lengths are 3.29 Å. La is bonded in a linear geometry to one Mg and one Al atom. The La–Al bond length is 2.85 Å. Al is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1699676
title: Materials Data on PaMn2Ga by Materials Project

description: PaMn2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a distorted body-centered cubic geometry to eight equivalent Mn and six equivalent Ga atoms. All Pa–Mn bond lengths are 2.74 Å. All Pa–Ga bond lengths are 3.16 Å. Mn is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.74 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Pa and eight equivalent Mn atoms.
DOI: 10.17188/1699677
title: Materials Data on Ba3(P3O13)2 by Materials Project

description: Ba3(P3O13)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Ba and one O atom. The O–O bond length is 1.55 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent Ba atoms. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom.
DOI: 10.17188/1699678
title: Materials Data on Lu2CuAu by Materials Project

description: Lu2AuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cu atoms. All Lu–Au bond lengths are 2.99 Å. All Lu–Cu bond lengths are 2.99 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1699679
title: Materials Data on Ge3H by Materials Project

description: (Ge)6H2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrogen molecules and one Ge framework. In the Ge framework, there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing GeGe4 tetrahedra. All Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ge atoms.
DOI: 10.17188/1699680
title: Materials Data on YSnPt2 by Materials Project

description: YPt2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Pt atoms. There are six shorter (3.01 Å) and two longer (3.12 Å) Y–Pt bond lengths. Pt is bonded in a 8-coordinate geometry to four equivalent Y and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.76 Å. Sn is bonded to six equivalent Pt atoms to form distorted edge-sharing SnPt6 cuboctahedra.
DOI: 10.17188/1699681
title: Materials Data on Er4Mo4O11 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: 10.17188/1699682
title: Materials Data on Er4Ge6Rh7 by Materials Project

description: Er4Rh7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Rh and six equivalent Ge atoms to form ErGe6Rh6 cuboctahedra that share corners with twelve equivalent ErGe6Rh6 cuboctahedra, faces with six equivalent ErGe6Rh6 cuboctahedra, and faces with two equivalent RhGe6 octahedra. All Er–Rh bond lengths are 2.96 Å. All Er–Ge bond lengths are 3.02 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Ge atoms to form RhGe6 octahedra that share faces with eight equivalent ErGe6Rh6 cuboctahedra. All Rh–Ge bond lengths are 2.67 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.59 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Er and five Rh atoms.
DOI: 10.17188/1699683
title: Materials Data on Sm6Al43Cr4 by Materials Project

description: Sm6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one Cr, and fifteen Al atoms. The Sm–Sm bond length is 3.44 Å. The Sm–Cr bond length is 3.54 Å. There are a spread of Sm–Al bond distances ranging from 3.06–3.49 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.53–2.67 Å. In the second Cr site, Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.66 Å) and six longer (2.79 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.13 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.02 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. Both Al–Al bond lengths are 2.76 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the sixth Al site, Al is bonded to three equivalent Sm and nine Al atoms to form a mixture of face and corner-sharing AlSm3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one Cr, and seven Al atoms. The Al–Al bond length is 2.75 Å.
DOI: 10.17188/1699684
title: Materials Data on CoSnO3 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: 10.17188/1699685
title: Materials Data on HfCdO3 by Materials Project

description: CdHfO3 is Pb(Zr_(1-x)Ti_x)O3 structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Hf–O bond distances ranging from 1.98–2.27 Å. Cd2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cd–O bond lengths are 2.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Hf4+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Hf4+ atoms.