cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1198746
title: Materials Data on ZrCo2Sn by Materials Project

description: Co2ZrSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Sn atoms. All Zr–Co bond lengths are 2.73 Å. All Zr–Sn bond lengths are 3.15 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Sn atoms. All Co–Sn bond lengths are 2.73 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Co atoms.
DOI: 10.17188/1198747
title: Materials Data on Eu2SiS4 by Materials Project

description: Eu2SiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.92–3.48 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.97–3.44 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. All Si–S bond lengths are 2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Eu2+ and one Si4+ atom to form a mixture of distorted face, edge, and corner-sharing SEu4Si square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Eu2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Eu2+ and one Si4+ atom.
DOI: 10.17188/1198748
title: Materials Data on GdAl3Pd2 by Materials Project

description: GdPd2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. All Gd–Pd bond lengths are 3.14 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Al atoms. All Pd–Al bond lengths are 2.63 Å. Al is bonded in a 12-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1198749
title: Materials Data on Cs6InAs3 by Materials Project

description: Cs6InAs3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.86–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.69–4.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.82–4.03 Å. In the fourth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.63–3.95 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.84–4.07 Å. In the sixth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 trigonal pyramids. There are a spread of Cs–As bond distances ranging from 3.74–3.83 Å. In3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.64–2.71 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one In3+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to ten Cs1+ and one In3+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom.
DOI: 10.17188/1198750
title: Materials Data on YMn12 by Materials Project

description: YMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Y–Mn bond distances ranging from 3.02–3.15 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Y and ten Mn atoms to form a mixture of face, edge, and corner-sharing MnY2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.57 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to one Y and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.23–2.83 Å. In the third Mn site, Mn is bonded to two equivalent Y and ten Mn atoms to form a mixture of distorted face, edge, and corner-sharing MnY2Mn10 cuboctahedra. Both Mn–Mn bond lengths are 2.69 Å.
DOI: 10.17188/1198751
title: Materials Data on Li3N by Materials Project

description: Li3N crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.94 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.11 Å. N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids.
DOI: 10.17188/1198752
title: Materials Data on FeGe by Materials Project

description: FeGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 6-coordinate geometry to four Fe and six Ge atoms. There are two shorter (2.45 Å) and two longer (2.64 Å) Fe–Fe bond lengths. There are four shorter (2.47 Å) and two longer (2.49 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded in a 6-coordinate geometry to four Fe and six Ge atoms. Both Fe–Fe bond lengths are 2.68 Å. There are two shorter (2.41 Å) and four longer (2.43 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded in a 11-coordinate geometry to four Fe and seven Ge atoms. Both Fe–Fe bond lengths are 2.48 Å. There are a spread of Fe–Ge bond distances ranging from 2.44–2.79 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Fe and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to seven Fe atoms.
DOI: 10.17188/1198753
title: Materials Data on Ce2MgGe2 by Materials Project

description: MgCe2Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.95 Å. Ce is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (3.03 Å) and four longer (3.15 Å) Ce–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Ce, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1198754
title: Materials Data on Sr2In2O5 by Materials Project

description: Sr2In2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.86 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent InO6 octahedra and corners with two equivalent InO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of In–O bond distances ranging from 2.14–2.29 Å. In the second In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent InO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.05 Å) and two longer (2.14 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent In3+ atoms to form distorted corner-sharing OSr2In2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two In3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent In3+ atoms.
DOI: 10.17188/1198755
title: Materials Data on Dy3TlC by Materials Project

description: Dy3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Dy3Tl framework. In the Dy3Tl framework, Dy is bonded in a linear geometry to two equivalent Tl atoms. Both Dy–Tl bond lengths are 2.81 Å. Tl is bonded to six equivalent Dy atoms to form corner-sharing TlDy6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1198756
title: Materials Data on Mn2Sn by Materials Project

description: Mn2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Mn and six equivalent Sn atoms. There are two shorter (2.75 Å) and six longer (2.94 Å) Mn–Mn bond lengths. All Mn–Sn bond lengths are 2.94 Å. In the second Mn site, Mn is bonded to six equivalent Mn and five equivalent Sn atoms to form a mixture of corner and face-sharing MnMn6Sn5 trigonal bipyramids. There are three shorter (2.60 Å) and two longer (2.75 Å) Mn–Sn bond lengths. Sn is bonded in a 11-coordinate geometry to eleven Mn atoms.
DOI: 10.17188/1198757
title: Materials Data on Rb2CuPb(NO2)6 by Materials Project

description: Rb2PbCu(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one Rb2Pb(NO2)6 framework. In the Rb2Pb(NO2)6 framework, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.18–3.23 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent RbO12 cuboctahedra. There are eight shorter (2.84 Å) and four longer (2.86 Å) Pb–O bond lengths. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+, one Pb2+, and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+, one Pb2+, and one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+, one Pb2+, and one N3+ atom.
DOI: 10.17188/1198758
title: Materials Data on EuYSi4N7 by Materials Project

description: EuYSi4N7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Eu2+ is bonded to twelve N3- atoms to form distorted EuN12 cuboctahedra that share corners with twelve equivalent EuN12 cuboctahedra, edges with twelve SiN4 tetrahedra, and faces with four equivalent YN6 octahedra. There are a spread of Eu–N bond distances ranging from 2.90–3.17 Å. Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with twelve SiN4 tetrahedra and faces with four equivalent EuN12 cuboctahedra. All Y–N bond lengths are 2.32 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with six SiN4 tetrahedra, and edges with three equivalent EuN12 cuboctahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–N bond distances ranging from 1.72–1.97 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with six equivalent SiN4 tetrahedra, and edges with three equivalent EuN12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. There is three shorter (1.71 Å) and one longer (1.88 Å) Si–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four Si4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Eu2+, one Y3+, and two Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Eu2+, one Y3+, and two equivalent Si4+ atoms.
DOI: 10.17188/1198759
title: Materials Data on CeRh3C by Materials Project

description: CeRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Rh atoms to form CeRh12 cuboctahedra that share corners with twelve equivalent CeRh12 cuboctahedra, faces with six equivalent CeRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Ce–Rh bond lengths are 2.99 Å. Rh is bonded to four equivalent Ce and two equivalent C atoms to form a mixture of distorted corner, edge, and face-sharing RhCe4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.11 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent CeRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1198760
title: Materials Data on ScB2 by Materials Project

description: ScB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing ScB12 cuboctahedra. All Sc–B bond lengths are 2.53 Å. B is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent B atoms. All B–B bond lengths are 1.82 Å.
DOI: 10.17188/1198761
title: Materials Data on ZrCuSi by Materials Project

description: CuZrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr3+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 square pyramids that share corners with eight equivalent ZrSi5 square pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with six equivalent CuSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.79–2.84 Å. Cu1+ is bonded to four equivalent Si4- atoms to form distorted CuSi4 tetrahedra that share corners with eight equivalent ZrSi5 square pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with six equivalent ZrSi5 square pyramids, and edges with two equivalent CuSi4 tetrahedra. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1198762
title: Materials Data on CeP2O7 by Materials Project

description: CeP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ce–O bond lengths are 2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1198763
title: Materials Data on ThCrB4 by Materials Project

description: ThCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.72–2.83 Å. Cr2+ is bonded in a 11-coordinate geometry to one Cr2+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.42 Å. There are a spread of Cr–B bond distances ranging from 2.34–2.37 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.95 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent Cr2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.70–1.75 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms. The B–B bond length is 1.89 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms.
DOI: 10.17188/1198764
title: Materials Data on SrInAu by Materials Project

description: SrAuIn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five equivalent Au and six equivalent In atoms. There are a spread of Sr–Au bond distances ranging from 3.28–3.45 Å. There are a spread of Sr–In bond distances ranging from 3.46–3.62 Å. Au is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent In atoms. There are a spread of Au–In bond distances ranging from 2.91–2.95 Å. In is bonded in a 4-coordinate geometry to six equivalent Sr and four equivalent Au atoms.
DOI: 10.17188/1198765
title: Materials Data on LaYbO3 by Materials Project

description: LaYbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Yb–O bond distances ranging from 2.28–2.33 Å. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Yb2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Yb2 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and two equivalent La3+ atoms.
DOI: 10.17188/1198766
title: Materials Data on Ba2GdNbO6 by Materials Project

description: Ba2GdNbO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.23 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (2.27 Å) and four longer (2.29 Å) Gd–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All Nb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Nb5+ atom.
DOI: 10.17188/1198767
title: Materials Data on TbTiSi by Materials Project

description: TbTiSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are four shorter (2.98 Å) and one longer (3.20 Å) Tb–Si bond lengths. Ti is bonded to four equivalent Si atoms to form a mixture of distorted edge and corner-sharing TiSi4 cuboctahedra. All Ti–Si bond lengths are 2.70 Å. Si is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Ti atoms.
DOI: 10.17188/1198768
title: Materials Data on SrRuO3 by Materials Project

description: SrRuO3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RuO2 sheets oriented in the (0, 0, 1) direction and two SrO sheets oriented in the (0, 0, 1) direction. In each RuO2 sheet, Ru4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ru–O bond lengths are 1.83 Å. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. In each SrO sheet, Sr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.59 Å) and two longer (2.60 Å) Sr–O bond lengths. O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1198769
title: Materials Data on HfPbO3 by Materials Project

description: PbHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.08 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Pb–O bond lengths are 2.94 Å. O2- is bonded in a linear geometry to two equivalent Hf4+ and four equivalent Pb2+ atoms.