cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710366
title: Materials Data on MgZr3 by Materials Project

description: MgZr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Zr atoms to form MgZr12 cuboctahedra that share corners with four equivalent MgZr12 cuboctahedra, corners with eight equivalent ZrMg4Zr8 cuboctahedra, edges with eight equivalent MgZr12 cuboctahedra, edges with sixteen equivalent ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with fourteen ZrMg4Zr8 cuboctahedra. There are four shorter (3.15 Å) and eight longer (3.18 Å) Mg–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Mg and eight equivalent Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with four equivalent ZrMg4Zr8 cuboctahedra, corners with eight equivalent MgZr12 cuboctahedra, edges with twenty-four ZrMg4Zr8 cuboctahedra, faces with six equivalent MgZr12 cuboctahedra, and faces with twelve ZrMg4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.18 Å. In the second Zr site, Zr is bonded to four equivalent Mg and eight Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with twelve equivalent ZrMg4Zr8 cuboctahedra, edges with eight equivalent MgZr12 cuboctahedra, edges with sixteen ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with fourteen ZrMg4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.15 Å.
DOI: 10.17188/1710367
title: Materials Data on NdSmIn2 by Materials Project

description: SmNdIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.40 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Nd–In bond lengths are 3.40 Å. In is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Nd atoms.
DOI: 10.17188/1710368
title: Materials Data on Gd4Ga12Pd by Materials Project

description: Gd4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form GdGa12 cuboctahedra that share corners with twelve equivalent GdGa12 cuboctahedra, faces with six equivalent GdGa12 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.32 Å) and six longer (3.35 Å) Gd–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share faces with eight equivalent GdGa12 cuboctahedra. All Pd–Ga bond lengths are 2.77 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Gd and four equivalent Ga atoms. All Ga–Ga bond lengths are 3.03 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Pd, and four equivalent Ga atoms.
DOI: 10.17188/1710369
title: Materials Data on CIN2O7 by Materials Project

description: N2COIO6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four formaldehyde molecules, and four IO6 clusters. In each IO6 cluster, there are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.89 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.91 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.92 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.91 Å. I5+ is bonded in an octahedral geometry to six O2- atoms.
DOI: 10.17188/1710370
title: Materials Data on Sr2FeReO6 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: 10.17188/1710371
title: Materials Data on CrWO4 by Materials Project

description: CrWO4 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are two shorter (1.97 Å) and four longer (2.03 Å) W–O bond lengths. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cr2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent W6+ and one Cr2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1710372
title: Materials Data on TbNd by Materials Project

description: NdTb is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Tb and six equivalent Nd atoms to form TbTb6Nd6 cuboctahedra that share corners with eighteen equivalent TbTb6Nd6 cuboctahedra, edges with six equivalent TbTb6Nd6 cuboctahedra, edges with twelve equivalent NdTb6Nd6 cuboctahedra, faces with eight equivalent TbTb6Nd6 cuboctahedra, and faces with twelve equivalent NdTb6Nd6 cuboctahedra. All Tb–Tb bond lengths are 3.63 Å. All Tb–Nd bond lengths are 3.64 Å. Nd is bonded to six equivalent Tb and six equivalent Nd atoms to form NdTb6Nd6 cuboctahedra that share corners with eighteen equivalent NdTb6Nd6 cuboctahedra, edges with six equivalent NdTb6Nd6 cuboctahedra, edges with twelve equivalent TbTb6Nd6 cuboctahedra, faces with eight equivalent NdTb6Nd6 cuboctahedra, and faces with twelve equivalent TbTb6Nd6 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å.
DOI: 10.17188/1710373
title: Materials Data on Li3Co3TeO8 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: 10.17188/1710374
title: Materials Data on Mg3Mn2(SiO4)3 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: 10.17188/1710375
title: Materials Data on AgMo12PbS16 by Materials Project

description: Mo12AgPbS16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.42+ sites. In the first Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.51 Å. In the second Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.52 Å. Ag1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.61 Å) and six longer (3.20 Å) Ag–S bond lengths. Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.72 Å) and six longer (3.16 Å) Pb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.42+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.42+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Ag1+ atom.
DOI: 10.17188/1710376
title: Materials Data on PrGePd2 by Materials Project

description: PrPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to ten equivalent Pd and three equivalent Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.09–3.72 Å. There are a spread of Pr–Ge bond distances ranging from 3.13–3.17 Å. Pd is bonded in a 12-coordinate geometry to five equivalent Pr, four equivalent Pd, and three equivalent Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.80–3.19 Å. There are a spread of Pd–Ge bond distances ranging from 2.57–2.73 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Pd atoms.
DOI: 10.17188/1710377
title: Materials Data on Cr2Fe by Materials Project

description: Fe1Cr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent Cr and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing CrCr6Fe6 cuboctahedra. All Cr–Cr bond lengths are 2.33 Å. All Cr–Fe bond lengths are 2.73 Å. Fe is bonded in a 12-coordinate geometry to twelve equivalent Cr and four equivalent Fe atoms. All Fe–Fe bond lengths are 2.85 Å.
DOI: 10.17188/1710379
title: Materials Data on Sc2BeTl by Materials Project

description: BeSc2Tl crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two BeSc2Tl ribbons oriented in the (0, 0, 1) direction. Be is bonded in a linear geometry to two equivalent Sc atoms. Both Be–Sc bond lengths are 2.58 Å. Sc is bonded in a linear geometry to one Be and one Tl atom. The Sc–Tl bond length is 2.96 Å. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1710380
title: Materials Data on PbS2(NO4)2 by Materials Project

description: N2Pb(SO4)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six ammonia molecules and three Pb(SO4)2 sheets oriented in the (0, 0, 1) direction. In each Pb(SO4)2 sheet, Pb2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.64 Å. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1710381
title: Materials Data on Eu4BPd12 by Materials Project

description: Eu4Pd12B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to twelve Pd atoms to form EuPd12 cuboctahedra that share corners with twelve EuPd12 cuboctahedra, edges with four equivalent PdEu4Pd8 cuboctahedra, faces with six EuPd12 cuboctahedra, and faces with four equivalent BPd6 octahedra. There are a spread of Eu–Pd bond distances ranging from 2.91–3.06 Å. In the second Eu site, Eu is bonded to twelve Pd atoms to form EuPd12 cuboctahedra that share corners with twelve EuPd12 cuboctahedra, edges with four equivalent PdEu4Pd8 cuboctahedra, faces with four equivalent PdEu4Pd8 cuboctahedra, and faces with six EuPd12 cuboctahedra. There are a spread of Eu–Pd bond distances ranging from 2.98–3.03 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Eu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing PdEu4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pd–B bond lengths are 2.14 Å. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Eu and two equivalent Pd atoms. Both Pd–Pd bond lengths are 3.00 Å. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Eu and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.99 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Eu and one B atom. The Pd–B bond length is 2.12 Å. In the fifth Pd site, Pd is bonded to four equivalent Eu and eight Pd atoms to form distorted PdEu4Pd8 cuboctahedra that share corners with eight equivalent PdEu4Pd8 cuboctahedra, edges with eight EuPd12 cuboctahedra, faces with four equivalent EuPd12 cuboctahedra, and faces with five equivalent PdEu4Pd8 cuboctahedra. B is bonded to six Pd atoms to form BPd6 octahedra that share corners with four equivalent BPd6 octahedra and faces with eight equivalent EuPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1710382
title: Materials Data on YbBiAu by Materials Project

description: YbAuBi crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to three equivalent Au and six equivalent Bi atoms. All Yb–Au bond lengths are 3.10 Å. There are a spread of Yb–Bi bond distances ranging from 3.29–3.55 Å. Au is bonded in a 10-coordinate geometry to three equivalent Yb and four equivalent Bi atoms. There are a spread of Au–Bi bond distances ranging from 2.91–3.07 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Au atoms.
DOI: 10.17188/1710383
title: Materials Data on CsHo(WO4)2 by Materials Project

description: CsHo(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.49 Å. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.35 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.85–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ho3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Ho3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ho3+, and one W6+ atom.
DOI: 10.17188/1710385
title: Materials Data on TaS2 by Materials Project

description: TaS2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two TaS2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1710386
title: Materials Data on YAlPd by Materials Project

description: YPdAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Al atoms. There are a spread of Y–Pd bond distances ranging from 2.87–3.12 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.29 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.61–2.71 Å. Al is bonded in a 4-coordinate geometry to six equivalent Y and four equivalent Pd atoms.
DOI: 10.17188/1710388
title: Materials Data on Bi2BrClO2 by Materials Project

description: Bi2O2BrCl crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Bi2O2BrCl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first 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 2.35 Å. All Bi–Br bond lengths are 3.20 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Cl bond lengths are 3.10 Å. O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1710389
title: Materials Data on Rb2LiSbBr6 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: 10.17188/1710390
title: Materials Data on Fe4CoSiB2 by Materials Project

description: Fe4CoB2Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Fe2+ is bonded in a 5-coordinate geometry to three equivalent B3- and two equivalent Si4- atoms. There are two shorter (2.12 Å) and one longer (2.17 Å) Fe–B bond lengths. Both Fe–Si bond lengths are 2.35 Å. Co2+ is bonded in a distorted square co-planar geometry to four equivalent B3- and two equivalent Si4- atoms. All Co–B bond lengths are 2.18 Å. Both Co–Si bond lengths are 2.57 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Fe2+, two equivalent Co2+, and one B3- atom. The B–B bond length is 1.87 Å. Si4- is bonded in a 10-coordinate geometry to eight equivalent Fe2+ and two equivalent Co2+ atoms.
DOI: 10.17188/1710391
title: Materials Data on TbTmIn2 by Materials Project

description: TmTbIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tm–In bond lengths are 3.24 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.24 Å. In is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Tb atoms.
DOI: 10.17188/1710392
title: Materials Data on Li2CoP2O7 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: 10.17188/1710393
title: Materials Data on Li3MnSi2O7 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: 10.5281/zenodo.4485699
title: Seismic release ratio of 2012 Emilia seismic source during the Earthquake sequances

description: Seismology data of 2012 seismic sequence for calculate the seismir release ratio model along main seismic source. Data are download from INGV and DISS INGV catalogs.
description: Balocchi P. (2019); Seismic release ratio of the 2012 Emilia seismogenic sources and seismotectonic evolution (northern Italy). Atti Soc. Nat. Mat. di Modena, 150, pp. 77-92.
DOI: 10.17188/1710394
title: Materials Data on LaY3Sc4O12 by Materials Project

description: LaY3Sc4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.91 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.58 Å. In the second Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.87 Å. In the third Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.84 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Sc–O bond distances ranging from 2.10–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Sc–O bond distances ranging from 2.09–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Sc3+ atoms to form distorted corner-sharing OLaYSc2 trigonal pyramids. In the second O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Sc3+ atoms to form distorted corner-sharing OLaYSc2 trigonal pyramids. In the third O2- site, O2- is bonded to two Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OY2Sc2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OY2Sc2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sc3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Sc3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Sc3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Sc3+ atoms.
DOI: 10.5281/zenodo.4485698
title: Seismic release ratio of 2012 Emilia seismic source during the Earthquake sequances

description: Seismology data of 2012 seismic sequence for calculate the seismir release ratio model along main seismic source. Data are download from INGV and DISS INGV catalogs.
description: Balocchi P. (2019); Seismic release ratio of the 2012 Emilia seismogenic sources and seismotectonic evolution (northern Italy). Atti Soc. Nat. Mat. di Modena, 150, pp. 77-92.
DOI: 10.17188/1710395
title: Materials Data on Fe(TeO3)2 by Materials Project

description: Fe(TeO3)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Fe(TeO3)2 frameworks. Fe2+ is bonded to six O2- atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. Te5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one Te5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Te5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te5+ atoms.