cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654052
title: Materials Data on NdFeGe2 by Materials Project

description: NdFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to five equivalent Fe and ten Ge atoms. There are one shorter (3.36 Å) and four longer (3.37 Å) Nd–Fe bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.20–3.30 Å. Fe is bonded in a 5-coordinate geometry to five equivalent Nd and five Ge atoms. There are one shorter (2.33 Å) and four longer (2.39 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Nd, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.66 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Fe atoms.
DOI: 10.17188/1654054
title: Materials Data on Ba2PdAu by Materials Project

description: Ba2PdAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2PdAu ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Pd and one Au atom. The Ba–Pd bond length is 2.86 Å. The Ba–Au bond length is 3.21 Å. Pd is bonded in a linear geometry to two equivalent Ba atoms. Au is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1654055
title: Materials Data on H24Rh2N8(ClO5)3 by Materials Project

description: Rh2O3(NH3)8(ClO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two ammonia molecules, twelve ClO4 clusters, and four Rh2O3 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each Rh2O3 cluster, there are two inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.96 Å) and one longer (2.02 Å) Rh–O bond length. In the second Rh+3.50+ site, Rh+3.50+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.94 Å) and one longer (2.02 Å) Rh–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Rh+3.50+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a water-like geometry to one Rh+3.50+ and one O2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Rh+3.50+ atoms.
DOI: 10.17188/1654056
title: Materials Data on MnFe(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: 10.17188/1654057
title: Materials Data on Sr4CaCl10 by Materials Project

description: Sr4CaCl10 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.04 Å) and four longer (3.05 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.03–3.05 Å. Ca2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (2.96 Å) and four longer (2.99 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of corner and edge-sharing ClSr3Ca tetrahedra. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to two equivalent Sr2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing ClSr2Ca2 tetrahedra.
DOI: 10.17188/1654058
title: Materials Data on Zr3Tl2(CuSe4)2 by Materials Project

description: Tl2Cu2Zr3Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.72 Å) and four longer (2.73 Å) Zr–Se bond lengths. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share a cornercorner with one ZrSe6 octahedra, edges with four equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–Se bond distances ranging from 2.70–2.74 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four ZrSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.49 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Zr4+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zr4+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Zr4+, one Cu1+, and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Zr4+, one Cu1+, and three equivalent Tl1+ atoms.
DOI: 10.17188/1654059
title: Materials Data on Ca3Fe7(SiO4)6 by Materials Project

description: Ca3Fe7(SiO4)6 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.50 Å) Ca–O bond lengths. There are two inequivalent Fe+2.57+ sites. In the first Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.05 Å) Fe–O bond lengths. In the second Fe+2.57+ site, Fe+2.57+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.45 Å) Fe–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All Si–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.57+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Fe+2.57+, and one Si4+ atom.
DOI: 10.17188/1654060
title: Materials Data on LiCuAuO2 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: 10.17188/1654061
title: Materials Data on LiV2(PO4)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: 10.17188/1654062
title: Materials Data on SrCa by Materials Project

description: SrCa is beta-prime cadmium gold-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Sr–Sr bond lengths are 3.98 Å. All Sr–Ca bond lengths are 3.93 Å. Ca is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.98 Å.
DOI: 10.17188/1654063
title: Materials Data on Ca2Fe9O13 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: 10.17188/1654064
title: Materials Data on Gd4(GeS4)3 by Materials Project

description: Gd4(GeS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–3.37 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Gd–S bond distances ranging from 2.81–3.01 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ge4+ atom. In the second S2- site, S2- is bonded to three Gd3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SGd3Ge tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Gd3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom.
DOI: 10.17188/1654065
title: Materials Data on Lu5Si3C by Materials Project

description: Lu5Si3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing LuSi6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Lu–Si bond lengths are 2.94 Å. In the second Lu3+ site, Lu3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C3- atoms. There are a spread of Lu–Si bond distances ranging from 2.90–3.46 Å. Both Lu–C bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to nine Lu3+ atoms. C3- is bonded to six equivalent Lu3+ atoms to form face-sharing CLu6 octahedra.
DOI: 10.17188/1654066
title: Materials Data on LiFeSiO4 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: 10.17188/1654067
title: Materials Data on TiCoCuS4 by Materials Project

description: TiCoCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent CoS6 octahedra. There are four shorter (2.42 Å) and two longer (2.43 Å) Ti–S bond lengths. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent TiS6 octahedra. There are two shorter (2.31 Å) and four longer (2.32 Å) Co–S bond lengths. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent TiS6 octahedra and corners with six equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are two shorter (2.25 Å) and two longer (2.26 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+, one Co2+, and one Cu2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, two equivalent Co2+, and one Cu2+ atom.
DOI: 10.17188/1654068
title: Materials Data on Sr7Cu44As23 by Materials Project

description: Sr7Cu44As23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight As+2.65- atoms. There are four shorter (3.21 Å) and four longer (3.45 Å) Sr–As bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent As+2.65- atoms. All Sr–As bond lengths are 3.22 Å. There are three inequivalent Cu+1.07+ sites. In the first Cu+1.07+ site, Cu+1.07+ is bonded to four As+2.65- atoms to form a mixture of corner and edge-sharing CuAs4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.56 Å) Cu–As bond lengths. In the second Cu+1.07+ site, Cu+1.07+ is bonded to four As+2.65- atoms to form a mixture of corner and edge-sharing CuAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.51 Å) Cu–As bond lengths. In the third Cu+1.07+ site, Cu+1.07+ is bonded to four As+2.65- atoms to form a mixture of distorted corner and edge-sharing CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.49–2.68 Å. There are four inequivalent As+2.65- sites. In the first As+2.65- site, As+2.65- is bonded in a cuboctahedral geometry to twelve equivalent Cu+1.07+ atoms. In the second As+2.65- site, As+2.65- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.07+ atoms. In the third As+2.65- site, As+2.65- is bonded in a 10-coordinate geometry to two equivalent Sr2+ and eight Cu+1.07+ atoms. In the fourth As+2.65- site, As+2.65- is bonded in a 10-coordinate geometry to four Sr2+ and six Cu+1.07+ atoms.
DOI: 10.17188/1654069
title: Materials Data on NaNiO3 by Materials Project

description: NaNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Na–O bond lengths are 2.70 Å. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.91 Å. O is bonded to four equivalent Na and two equivalent Ni atoms to form a mixture of distorted edge, face, and corner-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1654070
title: Materials Data on SnCCl3 by Materials Project

description: SnCCl3 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two SnCCl3 ribbons oriented in the (0, 0, 1) direction. Sn is bonded in a 5-coordinate geometry to two equivalent C and three Cl atoms. There are one shorter (2.13 Å) and one longer (2.18 Å) Sn–C bond lengths. There are one shorter (2.34 Å) and two longer (2.59 Å) Sn–Cl bond lengths. C is bonded in a 4-coordinate geometry to two equivalent Sn and two equivalent Cl atoms. Both C–Cl bond lengths are 2.39 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Sn and one C atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom.
DOI: 10.17188/1654071
title: Materials Data on CaH16(IO4)2 by Materials Project

description: Ca(H2O)7H2O(I)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, two water molecules, and one Ca(H2O)7 cluster. In the Ca(H2O)7 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.63 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1654072
title: Materials Data on Ba2InBiSe5 by Materials Project

description: Ba2InBiSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.80 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent BiSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.58–2.70 Å. Bi3+ is bonded to six Se2- atoms to form distorted BiSe6 octahedra that share edges with two equivalent BiSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Bi–Se bond distances ranging from 2.76–3.36 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ba2+ and two equivalent Bi3+ atoms to form distorted SeBa3Bi2 trigonal bipyramids that share corners with two equivalent SeBa3InBi2 octahedra, corners with six SeBa4In square pyramids, edges with three equivalent SeBa3InBi2 octahedra, edges with four SeBa4In square pyramids, and edges with two equivalent SeBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the second Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3InBi2 octahedra, corners with four equivalent SeBa4Bi square pyramids, corners with four equivalent SeBa3Bi2 trigonal bipyramids, edges with four SeBa4In square pyramids, an edgeedge with one SeBa3Bi2 trigonal bipyramid, and a faceface with one SeBa3InBi2 octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Bi3+ atom. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form SeBa4Bi square pyramids that share corners with two equivalent SeBa3InBi2 octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Bi2 trigonal bipyramids, edges with three equivalent SeBa3InBi2 octahedra, edges with four SeBa4In square pyramids, and edges with three equivalent SeBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the fifth Se2- site, Se2- is bonded to three Ba2+, one In3+, and two equivalent Bi3+ atoms to form distorted SeBa3InBi2 octahedra that share corners with six SeBa4In square pyramids, corners with two equivalent SeBa3Bi2 trigonal bipyramids, edges with two equivalent SeBa3InBi2 octahedra, edges with three equivalent SeBa4Bi square pyramids, edges with three equivalent SeBa3Bi2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid.
DOI: 10.17188/1654073
title: Materials Data on Sr2ScFeAsO3 by Materials Project

description: Sr2ScFeAsO3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.34 Å. All Sr–O bond lengths are 2.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.93 Å. Sc3+ is bonded to one As3- and five O2- atoms to form ScAsO5 square pyramids that share corners with four equivalent ScAsO5 square pyramids and corners with four equivalent FeAs4 tetrahedra. The Sc–As bond length is 3.49 Å. There are one shorter (2.00 Å) and four longer (2.09 Å) Sc–O bond lengths. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent ScAsO5 square pyramids, corners with four equivalent FeAs4 tetrahedra, and edges with four equivalent FeAs4 tetrahedra. All Fe–As bond lengths are 2.62 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, one Sc3+, and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OSr5Sc octahedra. The corner-sharing octahedral tilt angles are 12°.