cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316511
title: Materials Data on Hf6Al16Rh7 by Materials Project

description: Hf6Rh7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Rh, and eight Al atoms. All Hf–Hf bond lengths are 3.23 Å. All Hf–Rh bond lengths are 3.18 Å. There are four shorter (2.84 Å) and four longer (3.18 Å) Hf–Al bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Hf and eight Al atoms to form distorted RhHf4Al8 cuboctahedra that share corners with four equivalent RhHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Rh4 tetrahedra, edges with four equivalent AlHf3Rh4 tetrahedra, and faces with eight equivalent RhHf4Al8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.70 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Hf and four Rh atoms to form distorted AlHf3Rh4 tetrahedra that share corners with six equivalent RhHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Rh4 tetrahedra, edges with three equivalent RhHf4Al8 cuboctahedra, edges with three equivalent AlHf3Rh4 tetrahedra, and faces with three equivalent AlHf3Rh4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Rh atoms.
DOI: 10.17188/1316512
title: Materials Data on Pa3Zn by Materials Project

description: Pa3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent Zn atoms to form PaPa8Zn4 cuboctahedra that share corners with twelve equivalent PaPa8Zn4 cuboctahedra, edges with eight equivalent ZnPa12 cuboctahedra, edges with sixteen equivalent PaPa8Zn4 cuboctahedra, faces with four equivalent ZnPa12 cuboctahedra, and faces with fourteen equivalent PaPa8Zn4 cuboctahedra. All Pa–Pa bond lengths are 3.19 Å. All Pa–Zn bond lengths are 3.19 Å. Zn is bonded to twelve equivalent Pa atoms to form ZnPa12 cuboctahedra that share corners with twelve equivalent ZnPa12 cuboctahedra, edges with twenty-four equivalent PaPa8Zn4 cuboctahedra, faces with six equivalent ZnPa12 cuboctahedra, and faces with twelve equivalent PaPa8Zn4 cuboctahedra.
DOI: 10.17188/1316513
title: Materials Data on CoSb2 by Materials Project

description: CoSb2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Sb1- atoms to form a mixture of edge and corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–Sb bond lengths are 2.56 Å. Sb1- is bonded in a 4-coordinate geometry to three equivalent Co2+ atoms.
DOI: 10.17188/1316514
title: Materials Data on Na3Cd by Materials Project

description: Na3Cd is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a distorted see-saw-like geometry to four equivalent Cd atoms. There are two shorter (3.46 Å) and two longer (3.53 Å) Na–Cd bond lengths. Cd is bonded to twelve equivalent Na atoms to form a mixture of face and corner-sharing CdNa12 cuboctahedra.
DOI: 10.17188/1316515
title: Materials Data on SnH22C6(NCl2)2 by Materials Project

description: ((CH3)2NH2)2SnH6(CCl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethylazanium molecules and one SnH6(CCl2)2 cluster. In the SnH6(CCl2)2 cluster, Sn4+ is bonded in an octahedral geometry to two equivalent C+2.67- and four Cl1- atoms. Both Sn–C bond lengths are 2.15 Å. There are two shorter (2.66 Å) and two longer (2.68 Å) Sn–Cl bond lengths. C+2.67- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1316516
title: Materials Data on BeAu3 by Materials Project

description: BeAu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to twelve equivalent Au atoms to form a mixture of corner and face-sharing BeAu12 cuboctahedra. All Be–Au bond lengths are 2.84 Å. Au is bonded in a distorted square co-planar geometry to four equivalent Be atoms.
DOI: 10.17188/1316517
title: Materials Data on Pa3Nb by Materials Project

description: Pa3Nb is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent Nb atoms to form distorted PaPa8Nb4 cuboctahedra that share corners with four equivalent NbPa12 cuboctahedra, corners with fourteen equivalent PaPa8Nb4 cuboctahedra, edges with six equivalent NbPa12 cuboctahedra, edges with twelve equivalent PaPa8Nb4 cuboctahedra, faces with four equivalent NbPa12 cuboctahedra, and faces with sixteen equivalent PaPa8Nb4 cuboctahedra. There are a spread of Pa–Pa bond distances ranging from 3.00–3.37 Å. There are two shorter (3.12 Å) and two longer (3.30 Å) Pa–Nb bond lengths. Nb is bonded to twelve equivalent Pa atoms to form NbPa12 cuboctahedra that share corners with six equivalent NbPa12 cuboctahedra, corners with twelve equivalent PaPa8Nb4 cuboctahedra, edges with eighteen equivalent PaPa8Nb4 cuboctahedra, faces with eight equivalent NbPa12 cuboctahedra, and faces with twelve equivalent PaPa8Nb4 cuboctahedra.
DOI: 10.17188/1316518
title: Materials Data on CePmTl2 by Materials Project

description: PmCeTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.37 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ce–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Ce atoms.
DOI: 10.17188/1316519
title: Materials Data on CePmZn2 by Materials Project

description: PmCeZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.16 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.16 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Ce atoms.
DOI: 10.17188/1316520
title: Materials Data on Na3Nd by Materials Project

description: Na3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Nd atoms to form distorted NaNa8Nd4 cuboctahedra that share corners with four equivalent NdNa12 cuboctahedra, corners with fourteen NaNa8Nd4 cuboctahedra, edges with six equivalent NdNa12 cuboctahedra, edges with twelve NaNa8Nd4 cuboctahedra, faces with four equivalent NdNa12 cuboctahedra, and faces with sixteen NaNa8Nd4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.57–3.81 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Na–Nd bond lengths. In the second Na site, Na is bonded to eight Na and four equivalent Nd atoms to form distorted NaNa8Nd4 cuboctahedra that share corners with four equivalent NdNa12 cuboctahedra, corners with fourteen NaNa8Nd4 cuboctahedra, edges with six equivalent NdNa12 cuboctahedra, edges with twelve NaNa8Nd4 cuboctahedra, faces with four equivalent NdNa12 cuboctahedra, and faces with sixteen NaNa8Nd4 cuboctahedra. Both Na–Na bond lengths are 3.59 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Na–Nd bond lengths. In the third Na site, Na is bonded to eight Na and four equivalent Nd atoms to form distorted NaNa8Nd4 cuboctahedra that share corners with four equivalent NdNa12 cuboctahedra, corners with fourteen NaNa8Nd4 cuboctahedra, edges with six equivalent NdNa12 cuboctahedra, edges with twelve NaNa8Nd4 cuboctahedra, faces with four equivalent NdNa12 cuboctahedra, and faces with sixteen NaNa8Nd4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.57–3.81 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Na–Nd bond lengths. Nd is bonded to twelve Na atoms to form NdNa12 cuboctahedra that share corners with six equivalent NdNa12 cuboctahedra, corners with twelve NaNa8Nd4 cuboctahedra, edges with eighteen NaNa8Nd4 cuboctahedra, faces with eight equivalent NdNa12 cuboctahedra, and faces with twelve NaNa8Nd4 cuboctahedra.
DOI: 10.17188/1316521
title: Materials Data on EuAsO3 by Materials Project

description: EuAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent AsO6 octahedra. All Eu–O bond lengths are 2.83 Å. As3+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two equivalent As3+ atoms.
DOI: 10.17188/1316522
title: Materials Data on CuBSe2 by Materials Project

description: CuBSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent BSe4 tetrahedra. All Cu–Se bond lengths are 2.40 Å. B3+ is bonded to four equivalent Se2- atoms to form BSe4 tetrahedra that share corners with four equivalent BSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All B–Se bond lengths are 2.10 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent B3+ atoms to form corner-sharing SeCu2B2 tetrahedra.
DOI: 10.17188/1316523
title: Materials Data on Ca2AgGe by Materials Project

description: Ca2AgGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Ge atoms. All Ca–Ag bond lengths are 3.17 Å. All Ca–Ge bond lengths are 3.17 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1316524
title: Materials Data on CaAc3 by Materials Project

description: CaAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ac atoms to form CaAc12 cuboctahedra that share corners with six equivalent CaAc12 cuboctahedra, corners with twelve equivalent AcCa4Ac8 cuboctahedra, edges with eighteen equivalent AcCa4Ac8 cuboctahedra, faces with eight equivalent CaAc12 cuboctahedra, and faces with twelve equivalent AcCa4Ac8 cuboctahedra. There are six shorter (3.95 Å) and six longer (4.00 Å) Ca–Ac bond lengths. Ac is bonded to four equivalent Ca and eight equivalent Ac atoms to form AcCa4Ac8 cuboctahedra that share corners with four equivalent CaAc12 cuboctahedra, corners with fourteen equivalent AcCa4Ac8 cuboctahedra, edges with six equivalent CaAc12 cuboctahedra, edges with twelve equivalent AcCa4Ac8 cuboctahedra, faces with four equivalent CaAc12 cuboctahedra, and faces with sixteen equivalent AcCa4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.96–4.01 Å.
DOI: 10.17188/1316525
title: Materials Data on CsBiO3 by Materials Project

description: CsBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent BiO6 octahedra. All Cs–O bond lengths are 3.12 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.21 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge, face, and corner-sharing OCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1316526
title: Materials Data on CaNd3 by Materials Project

description: CaNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Nd atoms to form CaNd12 cuboctahedra that share corners with six equivalent CaNd12 cuboctahedra, corners with twelve NdCa4Nd8 cuboctahedra, edges with eighteen NdCa4Nd8 cuboctahedra, faces with eight equivalent CaNd12 cuboctahedra, and faces with twelve NdCa4Nd8 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.74 Å) Ca–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Ca and eight Nd atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent CaNd12 cuboctahedra, corners with fourteen NdCa4Nd8 cuboctahedra, edges with six equivalent CaNd12 cuboctahedra, edges with twelve NdCa4Nd8 cuboctahedra, faces with four equivalent CaNd12 cuboctahedra, and faces with sixteen NdCa4Nd8 cuboctahedra. There are six shorter (3.68 Å) and two longer (3.80 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Ca and eight equivalent Nd atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent CaNd12 cuboctahedra, corners with fourteen NdCa4Nd8 cuboctahedra, edges with six equivalent CaNd12 cuboctahedra, edges with twelve equivalent NdCa4Nd8 cuboctahedra, faces with four equivalent CaNd12 cuboctahedra, and faces with sixteen NdCa4Nd8 cuboctahedra.
DOI: 10.17188/1316527
title: Materials Data on Er2ZnCu by Materials Project

description: Er2CuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Zn atoms. All Er–Cu bond lengths are 3.03 Å. All Er–Zn bond lengths are 3.03 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1316528
title: Materials Data on Al3Tl by Materials Project

description: TlAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl is bonded to twelve equivalent Al atoms to form TlAl12 cuboctahedra that share corners with twelve equivalent TlAl12 cuboctahedra, edges with twenty-four equivalent AlAl8Tl4 cuboctahedra, faces with six equivalent TlAl12 cuboctahedra, and faces with twelve equivalent AlAl8Tl4 cuboctahedra. All Tl–Al bond lengths are 3.08 Å. Al is bonded to four equivalent Tl and eight equivalent Al atoms to form AlAl8Tl4 cuboctahedra that share corners with twelve equivalent AlAl8Tl4 cuboctahedra, edges with eight equivalent TlAl12 cuboctahedra, edges with sixteen equivalent AlAl8Tl4 cuboctahedra, faces with four equivalent TlAl12 cuboctahedra, and faces with fourteen equivalent AlAl8Tl4 cuboctahedra. All Al–Al bond lengths are 3.08 Å.
DOI: 10.17188/1316529
title: Materials Data on Al3Zn by Materials Project

description: Al3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Al atoms to form ZnAl12 cuboctahedra that share corners with twelve equivalent ZnAl12 cuboctahedra, edges with twenty-four equivalent AlAl8Zn4 cuboctahedra, faces with six equivalent ZnAl12 cuboctahedra, and faces with twelve equivalent AlAl8Zn4 cuboctahedra. All Zn–Al bond lengths are 2.84 Å. Al is bonded to four equivalent Zn and eight equivalent Al atoms to form AlAl8Zn4 cuboctahedra that share corners with twelve equivalent AlAl8Zn4 cuboctahedra, edges with eight equivalent ZnAl12 cuboctahedra, edges with sixteen equivalent AlAl8Zn4 cuboctahedra, faces with four equivalent ZnAl12 cuboctahedra, and faces with fourteen equivalent AlAl8Zn4 cuboctahedra. All Al–Al bond lengths are 2.84 Å.
DOI: 10.17188/1316530
title: Materials Data on Ac2SiHg by Materials Project

description: Ac2HgSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Si atoms. All Ac–Hg bond lengths are 3.42 Å. All Ac–Si bond lengths are 3.42 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1316531
title: Materials Data on Ac2NiGe by Materials Project

description: Ac2NiGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Ge atoms. All Ac–Ni bond lengths are 3.30 Å. All Ac–Ge bond lengths are 3.30 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1316532
title: Materials Data on Ag2GeO3 by Materials Project

description: Ag2GeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.68 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.76 Å. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form a mixture of edge and corner-sharing OAg3Ge tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OAg3Ge trigonal pyramids.
DOI: 10.17188/1316533
title: Materials Data on Be3Fe by Materials Project

description: Be3Fe is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to eight equivalent Be and four equivalent Fe atoms to form BeBe8Fe4 cuboctahedra that share corners with twelve equivalent BeBe8Fe4 cuboctahedra, edges with eight equivalent FeBe12 cuboctahedra, edges with sixteen equivalent BeBe8Fe4 cuboctahedra, faces with four equivalent FeBe12 cuboctahedra, and faces with fourteen equivalent BeBe8Fe4 cuboctahedra. All Be–Be bond lengths are 2.29 Å. All Be–Fe bond lengths are 2.29 Å. Fe is bonded to twelve equivalent Be atoms to form FeBe12 cuboctahedra that share corners with twelve equivalent FeBe12 cuboctahedra, edges with twenty-four equivalent BeBe8Fe4 cuboctahedra, faces with six equivalent FeBe12 cuboctahedra, and faces with twelve equivalent BeBe8Fe4 cuboctahedra.
DOI: 10.17188/1316534
title: Materials Data on Al3Ga by Materials Project

description: GaAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga is bonded to twelve equivalent Al atoms to form GaAl12 cuboctahedra that share corners with twelve equivalent GaAl12 cuboctahedra, edges with twenty-four equivalent AlAl8Ga4 cuboctahedra, faces with six equivalent GaAl12 cuboctahedra, and faces with twelve equivalent AlAl8Ga4 cuboctahedra. All Ga–Al bond lengths are 2.88 Å. Al is bonded to four equivalent Ga and eight equivalent Al atoms to form AlAl8Ga4 cuboctahedra that share corners with twelve equivalent AlAl8Ga4 cuboctahedra, edges with eight equivalent GaAl12 cuboctahedra, edges with sixteen equivalent AlAl8Ga4 cuboctahedra, faces with four equivalent GaAl12 cuboctahedra, and faces with fourteen equivalent AlAl8Ga4 cuboctahedra. All Al–Al bond lengths are 2.88 Å.
DOI: 10.17188/1316535
title: Materials Data on Sm3SbO3 by Materials Project

description: Sm3SbO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Sm–Sb bond lengths are 3.27 Å. There are a spread of Sm–O bond distances ranging from 2.28–2.51 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Sm–Sb bond lengths are 3.32 Å. There are a spread of Sm–O bond distances ranging from 2.27–2.39 Å. In the third Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four O2- atoms. There are two shorter (3.46 Å) and two longer (3.49 Å) Sm–Sb bond lengths. There are a spread of Sm–O bond distances ranging from 2.31–2.68 Å. Sb3- is bonded in a body-centered cubic geometry to eight Sm3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 trigonal pyramids. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted corner and edge-sharing OSm4 trigonal pyramids. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.
DOI: 10.17188/1316536
title: Materials Data on Ca2AgBi by Materials Project

description: Ca2AgBi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Bi atoms. All Ca–Ag bond lengths are 3.33 Å. All Ca–Bi bond lengths are 3.33 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1316537
title: Materials Data on ErZnAsO by Materials Project

description: ErZnAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Er–As bond lengths are 3.27 Å. All Er–O bond lengths are 2.24 Å. Zn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.57 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr4 tetrahedra.