cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.13681630.v2
title: Planilha Arboreto Gustavo Edwall - JABOT

description: For the data to be made available online on the JABOT platform, for all the public, it was necessary to format the data of the arboretum species census, updating the information and collecting it for cataloging, such as: correct and current name of each species and family, author, vernacular, location data (longitude and latitude), coordinates, as well as habitat and habit. For this purpose, the original table provided by the author of the project was used, such as data and spreadsheets.
DOI: 10.17188/1706795
title: Materials Data on CdC12(S2N3)2 by Materials Project

description: (C)2CdC6(NS)4(C2N)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two methane molecules; and one CdC6(NS)4 ribbon oriented in the (1, 0, 0) direction. In the CdC6(NS)4 ribbon, Cd2+ is bonded in an octahedral geometry to four N3- and two equivalent S2- atoms. There are two shorter (2.25 Å) and two longer (2.44 Å) Cd–N bond lengths. Both Cd–S bond lengths are 2.84 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.79 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Cd2+ and one C2+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C2+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cd2+ and one C2+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two C2+ atoms.
DOI: 10.6084/m9.figshare.13681630.v1
title: Planilha Arboreto Gustavo Edwall - JABOT

description: For the data to be made available online on the JABOT platform, for all the public, it was necessary to format the data of the arboretum species census, updating the information and collecting it for cataloging, such as: correct and current name of each species and family, author, vernacular, location data (longitude and latitude), coordinates, as well as habitat and habit. For this purpose, the original table provided by the author of the project was used, such as data and spreadsheets.
DOI: 10.17188/1706797
title: Materials Data on MgIn2 by Materials Project

description: MgIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten In atoms to form distorted MgMg2In10 cuboctahedra that share corners with six equivalent MgMg2In10 cuboctahedra, corners with twelve InMg4In8 cuboctahedra, edges with eight equivalent MgMg2In10 cuboctahedra, edges with ten InMg4In8 cuboctahedra, faces with six equivalent MgMg2In10 cuboctahedra, and faces with fourteen InMg4In8 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. There are a spread of Mg–In bond distances ranging from 3.21–3.39 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with six equivalent MgMg2In10 cuboctahedra, corners with twelve InMg4In8 cuboctahedra, edges with three equivalent MgMg2In10 cuboctahedra, edges with fifteen InMg4In8 cuboctahedra, faces with eight equivalent MgMg2In10 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.23–3.35 Å. In the second In site, In is bonded to six equivalent Mg and six In atoms to form distorted InMg6In6 cuboctahedra that share corners with six equivalent MgMg2In10 cuboctahedra, corners with twelve InMg4In8 cuboctahedra, edges with seven equivalent MgMg2In10 cuboctahedra, edges with eleven equivalent InMg4In8 cuboctahedra, faces with six equivalent MgMg2In10 cuboctahedra, and faces with fourteen InMg4In8 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.34 Å) In–In bond lengths.
DOI: 10.17188/1706798
title: Materials Data on Y2Co17H3 by Materials Project

description: Y2Co17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a distorted trigonal planar geometry to four Co and three equivalent H atoms. There are one shorter (2.99 Å) and three longer (3.23 Å) Y–Co bond lengths. All Y–H bond lengths are 2.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y and ten Co atoms to form distorted CoY2Co10 cuboctahedra that share corners with four equivalent CoY2Co10 cuboctahedra, corners with two equivalent HY2Co4 octahedra, faces with four equivalent CoY2Co10 cuboctahedra, and faces with four equivalent HY2Co4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–Co bond distances ranging from 2.37–2.57 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one H atom. Both Co–Co bond lengths are 2.65 Å. The Co–H bond length is 1.81 Å. In the third Co site, Co is bonded in a single-bond geometry to three Co and one H atom. The Co–Co bond length is 2.60 Å. The Co–H bond length is 1.83 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. The Co–Co bond length is 2.32 Å. H is bonded to two equivalent Y and four Co atoms to form HY2Co4 octahedra that share corners with two equivalent CoY2Co10 cuboctahedra, corners with four equivalent HY2Co4 octahedra, and faces with four equivalent CoY2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1706799
title: Materials Data on HfTaC2 by Materials Project

description: HfTaC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent C4- atoms to form HfC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Hf–C bond lengths are 2.31 Å. Ta4+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ta–C bond lengths are 2.25 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Ta4+ atoms to form a mixture of corner and edge-sharing CHf3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1706800
title: Materials Data on SrHfN2 by Materials Project

description: SrHfN2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are one shorter (2.55 Å) and four longer (2.87 Å) Sr–N bond lengths. Hf4+ is bonded in a 5-coordinate geometry to five N3- atoms. There are one shorter (2.01 Å) and four longer (2.16 Å) Hf–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four equivalent NSr5Hf octahedra, corners with four equivalent NHf4 trigonal pyramids, and edges with four equivalent NHf4 trigonal pyramids. The corner-sharing octahedral tilt angles are 69°. In the second N3- site, N3- is bonded to five equivalent Sr2+ and one Hf4+ atom to form distorted NSr5Hf octahedra that share corners with four equivalent NSr5Hf octahedra, corners with four equivalent NHf4 trigonal pyramids, and edges with eight equivalent NSr5Hf octahedra. The corner-sharing octahedral tilt angles are 8°.
DOI: 10.17188/1706801
title: Materials Data on Mn3AlN by Materials Project

description: Mn3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Mn–Al bond lengths are 2.67 Å. Both Mn–N bond lengths are 1.88 Å. Al is bonded to twelve equivalent Mn atoms to form AlMn12 cuboctahedra that share corners with twelve equivalent AlMn12 cuboctahedra, faces with six equivalent AlMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent AlMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1706802
title: Materials Data on Li2VO2F 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: 10.17188/1706803
title: Materials Data on CsK2PdF6 by Materials Project

description: (K)2CsPdF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsPdF6 framework. In the CsPdF6 framework, Cs is bonded to six equivalent F atoms to form CsF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.73 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.06 Å. F is bonded in a linear geometry to one Cs and one Pd atom.
DOI: 10.17188/1706804
title: Materials Data on SNClO4 by Materials Project

description: NOSO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules and four SO3Cl clusters. In each SO3Cl cluster, S6+ is bonded in a distorted tetrahedral geometry to three O2- and one Cl1- atom. There are a spread of S–O bond distances ranging from 1.45–1.47 Å. The S–Cl bond length is 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1706805
title: Materials Data on La2Ga7Co by Materials Project

description: La2CoGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent Co and fourteen Ga atoms. Both La–Co bond lengths are 3.37 Å. There are a spread of La–Ga bond distances ranging from 3.28–3.48 Å. Co is bonded to four equivalent La and eight Ga atoms to form distorted CoLa4Ga8 cuboctahedra that share corners with four equivalent CoLa4Ga8 cuboctahedra, corners with twelve GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga8 cuboctahedra, faces with four equivalent CoLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Co4 cuboctahedra. There are four shorter (2.50 Å) and four longer (3.03 Å) Co–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Co, and three Ga atoms. There are two shorter (2.50 Å) and one longer (2.55 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded to four equivalent La and eight Ga atoms to form distorted GaLa4Ga8 cuboctahedra that share corners with eight equivalent CoLa4Ga8 cuboctahedra, corners with eight GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga4Co4 cuboctahedra, and faces with eight GaLa4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.03 Å. In the fourth Ga site, Ga is bonded to four equivalent La, four equivalent Co, and four equivalent Ga atoms to form distorted GaLa4Ga4Co4 cuboctahedra that share corners with sixteen GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga8 cuboctahedra, faces with four equivalent CoLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Co4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent La and eight Ga atoms to form distorted GaLa4Ga8 cuboctahedra that share corners with four equivalent CoLa4Ga8 cuboctahedra, corners with twelve GaLa4Ga8 cuboctahedra, edges with two equivalent CoLa4Ga8 cuboctahedra, and faces with eight GaLa4Ga8 cuboctahedra.
DOI: 10.17188/1706806
title: Materials Data on Ce4SnO10 by Materials Project

description: Ce4SnO10 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. Sn4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.29 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to three Ce4+ and one Sn4+ atom to form a mixture of edge and corner-sharing OCe3Sn tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Sn4+ atoms to form OCe2Sn2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sn tetrahedra.
DOI: 10.17188/1706807
title: Materials Data on B2OsW2 by Materials Project

description: W2OsB2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded in a 4-coordinate geometry to five B3- atoms. There are four shorter (2.30 Å) and one longer (2.75 Å) W–B bond lengths. In the second W4+ site, W4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.33–2.61 Å. Os2- is bonded in a 3-coordinate geometry to three B3- atoms. There are two shorter (2.19 Å) and one longer (2.46 Å) Os–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six W4+, one Os2-, and two B3- atoms. There is one shorter (1.87 Å) and one longer (1.92 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six W4+, two equivalent Os2-, and one B3- atom.
DOI: 10.17188/1706808
title: Materials Data on AlCNO5 by Materials Project

description: (AlCO5)2N2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ammonia molecules and two AlCO5 ribbons oriented in the (0, 0, 1) direction. In each AlCO5 ribbon, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is four shorter (1.87 Å) and two longer (1.96 Å) Al–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1706809
title: Materials Data on NaZnPd2 by Materials Project

description: NaPd2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaPd2Zn ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Pd atoms. Both Na–Pd bond lengths are 2.75 Å. Pd is bonded in a linear geometry to one Na and one Zn atom. The Pd–Zn bond length is 2.39 Å. Zn is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1706811
title: Materials Data on Sr2NbGaO6 by Materials Project

description: Sr2GaNbO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent GaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. All Nb–O bond lengths are 2.01 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Nb5+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Nb5+, and one Ga3+ atom.
DOI: 10.17188/1706812
title: Materials Data on K2Mn(BH4)4 by Materials Project

description: K2Mn(BH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.51–2.97 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.79–3.04 Å. Mn2+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Mn–H bond distances ranging from 1.93–2.08 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.25 Å. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are sixteen inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Mn2+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Mn2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two K1+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two K1+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one K1+, one Mn2+, and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent K1+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees geometry to one K1+ and one B3- atom.
DOI: 10.17188/1706813
title: Materials Data on Bi2MoO6 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: 10.17188/1706814
title: Materials Data on Sr2Nb2Bi3BrO11 by Materials Project

description: Bi3Sr2Nb2O11Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (3.18 Å) Sr–O bond lengths. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Nb–O bond distances ranging from 1.81–2.24 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.81 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–Br bond lengths are 3.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSr2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Bi3+ atoms. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.