cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720752
title: Materials Data on H14Se2N3O8 by Materials Project

description: (NH4)2NH4HSeO4HSeO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonium molecules, two HSeO4 clusters, and two NH4HSeO4 clusters. In each HSeO4 cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In each NH4HSeO4 cluster, N2+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2+ and one O2- atom. The H–O bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. Se2- is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Se2- atom.
DOI: 10.17188/1720754
title: Materials Data on H48PtC32S4(N3O4)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: 10.17188/1720755
title: Materials Data on Al2O3 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: 10.17188/1720756
title: Materials Data on BeNbOs2 by Materials Project

description: BeNbOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeNbOs2 ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Be–Os bond lengths are 2.27 Å. Nb2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Nb–Os bond lengths are 2.23 Å. Os2- is bonded in a linear geometry to one Be2+ and one Nb2+ atom.
DOI: 10.17188/1720757
title: Materials Data on CaNi5H by Materials Project

description: CaNi5H crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca is bonded in a 2-coordinate geometry to eight equivalent Ni and two equivalent H atoms. All Ca–Ni bond lengths are 3.21 Å. Both Ca–H bond lengths are 2.45 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni and one H atom. All Ni–Ni bond lengths are 2.38 Å. The Ni–H bond length is 1.61 Å. In the second Ni site, Ni is bonded in a linear geometry to four equivalent Ni and two equivalent H atoms. All Ni–Ni bond lengths are 2.54 Å. Both Ni–H bond lengths are 1.95 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedra that share corners with twelve equivalent NiCa4Ni8 cuboctahedra, corners with four equivalent HCa2Ni4 octahedra, edges with six equivalent NiCa4Ni8 cuboctahedra, faces with six equivalent NiCa4Ni8 cuboctahedra, and faces with four equivalent HCa2Ni4 octahedra. The corner-sharing octahedral tilt angles are 68°. Both Ni–Ni bond lengths are 2.45 Å. H is bonded to two equivalent Ca and four Ni atoms to form HCa2Ni4 octahedra that share corners with eight equivalent NiCa4Ni8 cuboctahedra, corners with four equivalent HCa2Ni4 octahedra, and faces with eight equivalent NiCa4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1720759
title: Materials Data on MoO3 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: 10.17188/1720760
title: Materials Data on ZrSn by Materials Project

description: ZrSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent SnZr6Sn6 cuboctahedra, corners with fourteen equivalent ZrZr6Sn6 cuboctahedra, edges with eight ZrZr6Sn6 cuboctahedra, edges with ten SnZr6Sn6 cuboctahedra, faces with eight ZrZr6Sn6 cuboctahedra, and faces with twelve SnZr6Sn6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.21 Å) Zr–Zr bond lengths. All Zr–Sn bond lengths are 3.20 Å. In the second Zr site, Zr is bonded to six equivalent Zr and six equivalent Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with six equivalent ZrZr6Sn6 cuboctahedra, corners with twelve equivalent SnZr6Sn6 cuboctahedra, edges with six equivalent SnZr6Sn6 cuboctahedra, edges with twelve equivalent ZrZr6Sn6 cuboctahedra, faces with eight ZrZr6Sn6 cuboctahedra, and faces with twelve SnZr6Sn6 cuboctahedra. All Zr–Sn bond lengths are 3.20 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Zr and six equivalent Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six equivalent SnZr6Sn6 cuboctahedra, corners with twelve equivalent ZrZr6Sn6 cuboctahedra, edges with six equivalent ZrZr6Sn6 cuboctahedra, edges with twelve equivalent SnZr6Sn6 cuboctahedra, faces with eight SnZr6Sn6 cuboctahedra, and faces with twelve ZrZr6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.22 Å. In the second Sn site, Sn is bonded to six Zr and six Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent ZrZr6Sn6 cuboctahedra, corners with fourteen equivalent SnZr6Sn6 cuboctahedra, edges with eight SnZr6Sn6 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with eight SnZr6Sn6 cuboctahedra, and faces with twelve ZrZr6Sn6 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.25 Å) Sn–Sn bond lengths.
DOI: 10.17188/1720761
title: Materials Data on AlCu3(SnO3)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: 10.17188/1720762
title: Materials Data on LuZnSn by Materials Project

description: LuZnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Lu–Zn bond lengths are 2.96 Å. All Lu–Sn bond lengths are 3.35 Å. In the second Lu site, Lu is bonded to six equivalent Zn and six equivalent Sn atoms to form distorted face-sharing LuZn6Sn6 octahedra. All Lu–Zn bond lengths are 3.53 Å. All Lu–Sn bond lengths are 3.10 Å. Zn is bonded in a 10-coordinate geometry to six Lu, one Zn, and three equivalent Sn atoms. The Zn–Zn bond length is 2.81 Å. All Zn–Sn bond lengths are 2.69 Å. Sn is bonded in a 9-coordinate geometry to six Lu and three equivalent Zn atoms.
DOI: 10.17188/1720763
title: Materials Data on LiCo2(PO4)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: 10.17188/1720764
title: Materials Data on Ba10Pr5Sn2(SbO10)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: 10.17188/1720765
title: Materials Data on Mn5Ga4Pd3 by Materials Project

description: Mn5Pd3Ga4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to five Mn, three equivalent Pd, and six Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.61–2.83 Å. All Mn–Pd bond lengths are 2.84 Å. There are three shorter (2.83 Å) and three longer (2.86 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Mn, six Pd, and six Ga atoms. The Mn–Mn bond length is 2.62 Å. There are three shorter (2.83 Å) and three longer (2.88 Å) Mn–Pd bond lengths. There are three shorter (2.83 Å) and three longer (2.86 Å) Mn–Ga bond lengths. In the third Mn site, Mn is bonded to six equivalent Mn and five Ga atoms to form distorted face-sharing MnMn6Ga5 trigonal bipyramids. There are three shorter (2.51 Å) and two longer (2.68 Å) Mn–Ga bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to six equivalent Mn and five Ga atoms. There are three shorter (2.51 Å) and two longer (2.68 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.51–2.72 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to seven Mn and four Pd atoms. In the second Ga site, Ga is bonded in a 5-coordinate geometry to nine Mn and two equivalent Pd atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six equivalent Mn and five Pd atoms.
DOI: 10.17188/1720766
title: Materials Data on ZnSi3GeH35C13ClO by Materials Project

description: Ge(Si(CH3)3)3(CH2)2ZnC2H4OCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four germanium molecules, eight methane molecules, twelve trimethylsilyl radical molecules, and two ZnC2H4OCl clusters. In each ZnC2H4OCl cluster, Zn2+ is bonded in a distorted T-shaped geometry to one O2- and two equivalent Cl1- atoms. The Zn–O bond length is 2.30 Å. There are one shorter (2.39 Å) and one longer (2.43 Å) Zn–Cl bond lengths. There are two inequivalent C+3.85- sites. In the first C+3.85- site, C+3.85- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C+3.85- site, C+3.85- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+3.85- atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1720767
title: Materials Data on Sm5Ge3 by Materials Project

description: Sm5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Sm–Ge bond lengths are 3.16 Å. In the second Sm site, Sm is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.01–3.56 Å. Ge is bonded in a 9-coordinate geometry to nine Sm atoms.
DOI: 10.17188/1720768
title: Materials Data on Ba3N2 by Materials Project

description: Ba3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ba2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing BaN4 trigonal pyramids. There are a spread of Ba–N bond distances ranging from 2.72–2.96 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing NBa6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. In the second N3- site, N3- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing NBa6 octahedra.
DOI: 10.17188/1720769
title: Materials Data on LiVO2 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: 10.17188/1720771
title: Materials Data on DyTa3 by Materials Project

description: DyTa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are eight shorter (2.98 Å) and six longer (3.44 Å) Dy–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Ta atoms. All Ta–Ta bond lengths are 2.98 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Dy and eight equivalent Ta atoms.
DOI: 10.17188/1720772
title: Materials Data on Na2Mn3(PO4)3 by Materials Project

description: Na2Mn3(PO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.65 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.34 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Mn+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Mn+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+2.33+, and one P5+ atom.
DOI: 10.17188/1720773
title: Materials Data on Ca5Zr2N6 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: 10.17188/1720774
title: Materials Data on Mn3(O2F)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: 10.17188/1720775
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.08 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.81 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.15 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.41 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.43 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.56 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms.
DOI: 10.17188/1720777
title: Materials Data on Li3VPCO7 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: 10.17188/1720778
title: Materials Data on K4NO by Materials Project

description: K4NO is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to two equivalent N2- and two equivalent O2- atoms to form a mixture of edge and corner-sharing KN2O2 tetrahedra. Both K–N bond lengths are 2.92 Å. Both K–O bond lengths are 2.84 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1720779
title: Materials Data on Y4CdNi by Materials Project

description: Y4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Y–Ni bond lengths are 2.82 Å. All Y–Cd bond lengths are 3.43 Å. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Y–Ni bond lengths are 2.82 Å. Both Y–Cd bond lengths are 3.49 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Y–Ni bond lengths are 3.48 Å. Both Y–Cd bond lengths are 3.25 Å. Ni is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.
DOI: 10.17188/1720780
title: Materials Data on H8S(NO2)2 by Materials Project

description: (NH4)2SO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four azanium;sulfuric acid molecules.
DOI: 10.17188/1720781
title: Materials Data on NaSr2(FeAs)6 by Materials Project

description: NaSr2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are four shorter (3.24 Å) and four longer (3.28 Å) Na–As bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Sr–As bond distances ranging from 3.20–3.35 Å. There are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Sr2+, and four Fe+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Sr2+, and four equivalent Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and four Fe+2.17+ atoms.