cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696609
title: Materials Data on ZrAl2Si by Materials Project

description: ZrSiAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Zr is bonded to eight Al and four equivalent Si atoms to form ZrAl8Si4 cuboctahedra that share corners with four equivalent ZrAl8Si4 cuboctahedra, corners with eight equivalent AlZr4Al4Si4 cuboctahedra, edges with eight equivalent ZrAl8Si4 cuboctahedra, edges with eight equivalent AlZr4Al4Si4 cuboctahedra, edges with eight equivalent SiZr4Al8 cuboctahedra, faces with four equivalent ZrAl8Si4 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al4Si4 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.93 Å) Zr–Al bond lengths. All Zr–Si bond lengths are 2.93 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr, four equivalent Al, and four equivalent Si atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with four equivalent AlZr4Al4Si4 cuboctahedra, corners with eight equivalent SiZr4Al8 cuboctahedra, edges with eight equivalent ZrAl8Si4 cuboctahedra, edges with sixteen AlZr4Al4Si4 cuboctahedra, faces with four equivalent ZrAl8Si4 cuboctahedra, faces with six equivalent SiZr4Al8 cuboctahedra, and faces with eight AlZr4Al4Si4 cuboctahedra. All Al–Al bond lengths are 2.93 Å. All Al–Si bond lengths are 2.77 Å. In the second Al site, Al is bonded to four equivalent Zr, four equivalent Al, and four equivalent Si atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with four equivalent AlZr4Al4Si4 cuboctahedra, corners with eight equivalent ZrAl8Si4 cuboctahedra, edges with eight equivalent SiZr4Al8 cuboctahedra, edges with sixteen AlZr4Al4Si4 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, faces with six equivalent ZrAl8Si4 cuboctahedra, and faces with eight AlZr4Al4Si4 cuboctahedra. All Al–Si bond lengths are 2.93 Å. Si is bonded to four equivalent Zr and eight Al atoms to form SiZr4Al8 cuboctahedra that share corners with four equivalent SiZr4Al8 cuboctahedra, corners with eight equivalent AlZr4Al4Si4 cuboctahedra, edges with eight equivalent ZrAl8Si4 cuboctahedra, edges with eight equivalent AlZr4Al4Si4 cuboctahedra, edges with eight equivalent SiZr4Al8 cuboctahedra, faces with four equivalent ZrAl8Si4 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al4Si4 cuboctahedra.
DOI: 10.17188/1696611
title: Materials Data on Nd6Fe13Ge by Materials Project

description: Nd6Fe13Ge crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.25 Å. The Nd–Ge bond length is 3.27 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Ge atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.30 Å. Both Nd–Ge bond lengths are 3.31 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.79 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted corner and face-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeNd2Fe10 cuboctahedra and faces with twelve FeNd5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of corner and face-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.48 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Ge is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1696614
title: Materials Data on BaBO3 by Materials Project

description: BaBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Ba–O bond lengths are 2.67 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.89 Å. O is bonded to four equivalent Ba and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing OBa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1696615
title: Materials Data on Nd2InCuS5 by Materials Project

description: Nd2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.17 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.15 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–74°. There are a spread of Cu–S bond distances ranging from 2.27–2.51 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.78 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ and one Cu1+ atom to form distorted SNd4Cu trigonal bipyramids that share corners with four equivalent SNd4In square pyramids, corners with six SNd3In2 trigonal bipyramids, edges with two equivalent SNd4In square pyramids, and edges with five SNd4Cu trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent In3+ atoms to form distorted SNd3In2 trigonal bipyramids that share corners with two equivalent SNd4In square pyramids, corners with nine SNd3In2 trigonal bipyramids, edges with three equivalent SNd4In square pyramids, and edges with six SNd3In2 trigonal bipyramids. In the third S2- site, S2- is bonded to four Nd3+ and one In3+ atom to form distorted SNd4In square pyramids that share corners with six SNd4Cu trigonal bipyramids, edges with two equivalent SNd4In square pyramids, and edges with nine SNd4Cu trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Nd3+ and two equivalent In3+ atoms to form distorted SNd3In2 trigonal bipyramids that share corners with eleven SNd3In2 trigonal bipyramids, edges with four equivalent SNd4In square pyramids, and edges with three SNd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Nd3+, three equivalent Cu1+, and one In3+ atom.
DOI: 10.17188/1696616
title: Materials Data on Sr2CuSeO2 by Materials Project

description: Sr2CuSeO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Sr–Se bond lengths are 3.32 Å. All Sr–O bond lengths are 2.60 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Sr2+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1696617
title: Materials Data on Li4Co3NiO8 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: 10.17188/1696618
title: Materials Data on LiSi3 by Materials Project

description: LiSi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Si atoms to form LiSi12 cuboctahedra that share corners with four equivalent LiSi12 cuboctahedra, edges with eight equivalent LiSi12 cuboctahedra, edges with sixteen equivalent SiLi4Si8 cuboctahedra, faces with four equivalent LiSi12 cuboctahedra, and faces with eight equivalent SiLi4Si8 cuboctahedra. There are four shorter (2.65 Å) and eight longer (2.75 Å) Li–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Li and eight Si atoms to form distorted SiLi4Si8 cuboctahedra that share corners with twelve equivalent SiLi4Si8 cuboctahedra, edges with eight equivalent LiSi12 cuboctahedra, edges with eight equivalent SiLi4Si8 cuboctahedra, faces with four equivalent LiSi12 cuboctahedra, and faces with ten equivalent SiLi4Si8 cuboctahedra. There are four shorter (2.65 Å) and four longer (2.75 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a square co-planar geometry to four equivalent Li and eight equivalent Si atoms.
DOI: 10.17188/1696619
title: Materials Data on AcHgTe2 by Materials Project

description: AcHgTe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac3+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Ac–Te bond lengths are 3.48 Å. Hg1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Hg–Te bond lengths are 3.48 Å. Te2- is bonded in a distorted body-centered cubic geometry to four equivalent Ac3+ and four equivalent Hg1+ atoms.
DOI: 10.17188/1696620
title: Materials Data on K2GaHgF6 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: 10.17188/1696621
title: Materials Data on KHCO3 by Materials Project

description: KHCO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.37 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one C4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom.
DOI: 10.17188/1696622
title: Materials Data on LiYIn2 by Materials Project

description: LiYIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiYIn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent In atoms. Both Li–In bond lengths are 2.82 Å. Y is bonded in a linear geometry to two equivalent In atoms. Both Y–In bond lengths are 3.08 Å. In is bonded in a linear geometry to one Li and one Y atom.
DOI: 10.17188/1696623
title: Materials Data on LaZrO3 by Materials Project

description: LaZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All La–O bond lengths are 2.97 Å. Zr3+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Zr3+ atoms.
DOI: 10.17188/1696624
title: Materials Data on Li2Cr(PO3)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: 10.17188/1696625
title: Materials Data on Li3Yb by Materials Project

description: Li3Yb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Yb atoms. There are two shorter (3.02 Å) and four longer (3.15 Å) Li–Li bond lengths. All Li–Yb bond lengths are 3.42 Å. Yb is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing YbLi12 cuboctahedra.
DOI: 10.17188/1696626
title: Materials Data on Sm6Al43W4 by Materials Project

description: Sm6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one W, and fifteen Al atoms. The Sm–Sm bond length is 3.46 Å. The Sm–W bond length is 3.52 Å. There are a spread of Sm–Al bond distances ranging from 3.09–3.47 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Sm and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.85 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to one Sm, two W, and three equivalent Al atoms. There are one shorter (2.80 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.10 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Sm, one W, and three Al atoms. There are one shorter (2.74 Å) and one longer (2.90 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Sm, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Sm and nine Al atoms to form a mixture of corner and face-sharing AlSm3Al9 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Sm, one W, and two equivalent Al atoms.
DOI: 10.17188/1696628
title: Materials Data on LiMo6(Se3S)2 by Materials Project

description: LiMo6(Se3S)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.24 Å. There are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. The Mo–S bond length is 2.47 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. The Mo–S bond length is 2.47 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.63 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Mo–S bond lengths. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. There are one shorter (2.45 Å) and one longer (2.58 Å) Mo–S bond lengths. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.68 Å. The Mo–S bond length is 2.45 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.63 Å. The Mo–S bond length is 2.57 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.
DOI: 10.17188/1696630
title: Materials Data on Dy3CuSe6 by Materials Project

description: Dy3CuSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.78–3.10 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.10 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–3.17 Å. Cu3+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.53 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Dy3+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted corner-sharing SeDy4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Dy3+ and two equivalent Cu3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Dy3+ and one Cu3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Dy3+ and one Se2- atom. The Se–Se bond length is 2.46 Å. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Dy3+ and one Se2- atom.
DOI: 10.17188/1696631
title: Materials Data on CoH14C2N10(ClO3)2 by Materials Project

description: CoC2N10H10(O2Cl)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and two CoC2N10H10(O2Cl)2 clusters. In each CoC2N10H10(O2Cl)2 cluster, Co2+ is bonded in an octahedral geometry to four N1- and two equivalent Cl1- atoms. There are two shorter (2.10 Å) and two longer (2.14 Å) Co–N bond lengths. Both Co–Cl bond lengths are 2.57 Å. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Co2+, one N1-, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.05 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one Co2+, one C4+, and one N1- atom. The N–N bond length is 1.35 Å. In the fifth N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. Cl1- is bonded in a distorted single-bond geometry to one Co2+ atom.
DOI: 10.17188/1696633
title: Materials Data on Fe2AsSO9 by Materials Project

description: Fe2AsSO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.82–2.09 Å. In the second Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.83–2.09 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO5 trigonal bipyramids. There is two shorter (1.70 Å) and two longer (1.72 Å) As–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms.