cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726895
title: Materials Data on Ho3Co2Si3 by Materials Project

description: Ho3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to five Si4- atoms to form HoSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent HoSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are four shorter (2.86 Å) and one longer (3.21 Å) Ho–Si bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ho–Si bond distances ranging from 2.92–3.26 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent HoSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent HoSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.33–2.60 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ho3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Ho3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.74 Å.
DOI: 10.17188/1726896
title: Materials Data on Li4Be3P3IO12 by Materials Project

description: Li4Be3P3O12I crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one I1- atom to form distorted LiIO3 tetrahedra that share corners with three equivalent LiIO3 tetrahedra, corners with three equivalent BeO4 tetrahedra, and corners with three equivalent PO4 tetrahedra. All Li–O bond lengths are 2.00 Å. The Li–I bond length is 2.78 Å. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent LiIO3 tetrahedra and corners with four equivalent PO4 tetrahedra. All Be–O bond lengths are 1.64 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiIO3 tetrahedra and corners with four equivalent BeO4 tetrahedra. All P–O bond lengths are 1.55 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Be2+, and one P5+ atom. I1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1726897
title: Materials Data on MgV3CrS8 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: 10.17188/1726898
title: Materials Data on Li3Cr(FeO2)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: 10.17188/1726899
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
DOI: 10.17188/1726900
title: Materials Data on Zr4(B5Ir4)3 by Materials Project

description: Zr4(Ir4B5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Zr–B bond distances ranging from 2.58–2.66 Å. In the second Zr2+ site, Zr2+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Zr–B bond distances ranging from 2.56–2.67 Å. There are six inequivalent Ir+3.08+ sites. In the first Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.16–2.41 Å. In the second Ir+3.08+ site, Ir+3.08+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.43 Å. In the third Ir+3.08+ site, Ir+3.08+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.44 Å. In the fourth Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.15–2.40 Å. In the fifth Ir+3.08+ site, Ir+3.08+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.43 Å. In the sixth Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.16–2.42 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a body-centered cubic geometry to six Ir+3.08+ and two equivalent B3- atoms. Both B–B bond lengths are 1.77 Å. In the second B3- site, B3- is bonded in a 6-coordinate geometry to six Ir+3.08+ atoms. In the third B3- site, B3- is bonded in a body-centered cubic geometry to six Ir+3.08+ and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.19 Å) and one longer (2.27 Å) B–B bond lengths. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.20 Å) and one longer (2.26 Å) B–B bond lengths. In the seventh B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. In the eighth B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+, four Ir+3.08+, and two equivalent B3- atoms. Both B–B bond lengths are 2.22 Å. In the ninth B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.16 Å) and one longer (2.32 Å) B–B bond lengths.
DOI: 10.17188/1726901
title: Materials Data on Er4(CoB2)3 by Materials Project

description: Er4(CoB2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Er–B bond lengths are 2.61 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Er–B bond lengths are 2.61 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a linear geometry to two equivalent Co2+ atoms. Both Co–Co bond lengths are 2.43 Å. In the second Co2+ site, Co2+ is bonded in a 7-coordinate geometry to one Co2+ and six equivalent B3- atoms. All Co–B bond lengths are 2.13 Å. B3- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Co2+, and three equivalent B3- atoms. There is two shorter (1.76 Å) and one longer (1.78 Å) B–B bond length.
DOI: 10.17188/1726902
title: Materials Data on K2RbPrBr6 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: 10.17188/1726903
title: Materials Data on ZrCrTc2 by Materials Project

description: ZrCrTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrCrTc2 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Zr–Tc bond lengths are 2.32 Å. Cr2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Cr–Tc bond lengths are 2.33 Å. Tc3- is bonded in a linear geometry to one Zr4+ and one Cr2+ atom.
DOI: 10.17188/1726904
title: Materials Data on W2O7 by Materials Project

description: (WO3)4O2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight water molecules and one WO3 framework. In the WO3 framework, W is bonded to six equivalent O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All W–O bond lengths are 1.94 Å. O is bonded in a bent 150 degrees geometry to two equivalent W atoms.
DOI: 10.17188/1726906
title: Materials Data on MnFeP2 by Materials Project

description: MnFeP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mn2+ is bonded to six P+2.50- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–P bond distances ranging from 2.27–2.38 Å. Fe3+ is bonded to six P+2.50- atoms to form distorted FeP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–P bond distances ranging from 2.22–2.34 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 6-coordinate geometry to four equivalent Mn2+ and two equivalent Fe3+ atoms. In the second P+2.50- site, P+2.50- is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four equivalent Fe3+ atoms.
DOI: 10.17188/1726907
title: Materials Data on KEu(MoO4)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: 10.17188/1726908
title: Materials Data on TeMo2S3 by Materials Project

description: MoS2MoTeS is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one MoTeS sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoTeS sheet, Mo4+ is bonded in a 6-coordinate geometry to three equivalent Te2- and three equivalent S2- atoms. All Mo–Te bond lengths are 2.72 Å. All Mo–S bond lengths are 2.42 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1726909
title: Materials Data on Nd(N5O9)3 by Materials Project

description: Nd(NO3)6(N2)3(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four ammonia molecules, twelve nitric acid molecules, and four Nd(NO3)6 clusters. In each Nd(NO3)6 cluster, Nd3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.62–2.68 Å. There are three inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the second N+3.40+ site, N+3.40+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the third N+3.40+ site, N+3.40+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.40+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+3.40+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.40+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+3.40+ atom.
DOI: 10.17188/1726910
title: Materials Data on Hf9W4Se by Materials Project

description: Hf9W4Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four W and one Se atom. There are a spread of Hf–W bond distances ranging from 2.87–3.09 Å. The Hf–Se bond length is 2.75 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent W and one Se atom. Both Hf–W bond lengths are 2.94 Å. The Hf–Se bond length is 3.17 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.73 Å) and two longer (2.89 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. Se is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1726911
title: Materials Data on Rb2PrAuCl6 by Materials Project

description: Rb2PrAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent PrCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Rb–Cl bond lengths are 3.89 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.75 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent PrCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.75 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Pr3+, and one Au1+ atom.
DOI: 10.17188/1726912
title: Materials Data on La2(CoNi)5 by Materials Project

description: La2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.88 Å) and two longer (2.89 Å) La–Co bond lengths. All La–Ni bond lengths are 3.19 Å. In the second La site, La is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of La–Co bond distances ranging from 2.87–3.19 Å. All La–Ni bond lengths are 3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three La, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.45 Å. All Co–Ni bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three La and six Ni atoms. All Co–Ni bond lengths are 2.46 Å. In the third Co site, Co is bonded to four equivalent La, four equivalent Co, and four equivalent Ni atoms to form CoLa4Co4Ni4 cuboctahedra that share corners with four equivalent CoLa4Co4Ni4 cuboctahedra, corners with twelve NiLa4Co5Ni3 cuboctahedra, edges with two equivalent CoLa4Co4Ni4 cuboctahedra, edges with eight equivalent NiLa4Co5Ni3 cuboctahedra, faces with two equivalent CoLa4Co4Ni4 cuboctahedra, and faces with eight equivalent NiLa4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent La, four equivalent Co, and four equivalent Ni atoms to form NiLa4Co4Ni4 cuboctahedra that share corners with four equivalent CoLa4Co4Ni4 cuboctahedra, corners with twelve NiLa4Co5Ni3 cuboctahedra, edges with ten NiLa4Co5Ni3 cuboctahedra, and faces with ten NiLa4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four La, five Co, and three Ni atoms to form NiLa4Co5Ni3 cuboctahedra that share corners with two equivalent CoLa4Co4Ni4 cuboctahedra, corners with fourteen NiLa4Co4Ni4 cuboctahedra, edges with two equivalent CoLa4Co4Ni4 cuboctahedra, edges with eight NiLa4Co4Ni4 cuboctahedra, faces with two equivalent CoLa4Co4Ni4 cuboctahedra, and faces with eight NiLa4Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å.
DOI: 10.17188/1726913
title: Materials Data on LiCrO2 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: 10.17188/1726914
title: Materials Data on Ba2CrF6 by Materials Project

description: Ba2CrF6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.29 Å. Cr2+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 2.00–2.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cr2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cr2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1726915
title: Materials Data on EuAgSn by Materials Project

description: EuAgSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are a spread of Eu–Ag bond distances ranging from 3.36–3.55 Å. There are a spread of Eu–Sn bond distances ranging from 3.40–3.57 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Eu, one Ag, and three equivalent Sn atoms. The Ag–Ag bond length is 2.89 Å. There are two shorter (2.84 Å) and one longer (3.17 Å) Ag–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.92 Å.
DOI: 10.17188/1726916
title: Materials Data on HfFeF6 by Materials Project

description: HfFeF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent F1- atoms to form HfF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–F bond lengths are 2.01 Å. Fe2+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent HfF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 2.08 Å. F1- is bonded in a linear geometry to one Hf4+ and one Fe2+ atom.
DOI: 10.17188/1726917
title: Materials Data on Li4Co5SbO12 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: 10.17188/1726918
title: Materials Data on MoN2 by Materials Project

description: MoN2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mo6+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Mo–N bond lengths are 2.24 Å. N3- is bonded in a 5-coordinate geometry to four equivalent Mo6+ and one N3- atom. The N–N bond length is 1.37 Å.
DOI: 10.17188/1726919
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.91 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.