cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680623
title: Materials Data on Li2Mn2(PO4)3 by Materials Project

description: Li2Mn2(PO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.11 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 four equivalent MnO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–36°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mn+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.50+, and one P5+ atom.
DOI: 10.17188/1680624
title: Materials Data on SiH2 by Materials Project

description: SiH2 is alpha-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of ten silylene molecules. Si is bonded in a water-like geometry to two equivalent H atoms. Both Si–H bond lengths are 1.50 Å. H is bonded in a single-bond geometry to one Si atom.
DOI: 10.17188/1680625
title: Materials Data on TbCdAu by Materials Project

description: TbAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.09 Å) and one longer (3.21 Å) Tb–Au bond lengths. There are two shorter (3.25 Å) and four longer (3.42 Å) Tb–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Cd atoms. All Au–Cd bond lengths are 2.85 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Cd atoms. All Au–Cd bond lengths are 2.95 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Tb and four Au atoms.
DOI: 10.17188/1680626
title: Materials Data on NiSb(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: 10.17188/1680627
title: Materials Data on CeMnSn2 by Materials Project

description: CeMnSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to four equivalent Mn and ten Sn atoms. All Ce–Mn bond lengths are 3.57 Å. There are a spread of Ce–Sn bond distances ranging from 3.38–3.61 Å. Mn is bonded in a 5-coordinate geometry to four equivalent Ce and five Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.53–2.65 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to six equivalent Ce and one Mn atom. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Mn atoms.
DOI: 10.17188/1680628
title: Materials Data on Fe2PO5 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: 10.17188/1680629
title: Materials Data on NbSe2 by Materials Project

description: NbSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form edge-sharing NbSe6 octahedra. All Nb–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1680630
title: Materials Data on Li2CrO4 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: 10.17188/1680631
title: Materials Data on Ag3P3O10 by Materials Project

description: Ag3P3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag+1.67+ sites. In the first Ag+1.67+ site, Ag+1.67+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with four PO4 tetrahedra and edges with two equivalent AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.04–2.83 Å. In the second Ag+1.67+ site, Ag+1.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.51 Å) Ag–O bond lengths. 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 two PO4 tetrahedra and corners with three equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag+1.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag+1.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag+1.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ag+1.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag+1.67+ and one P5+ atom.
DOI: 10.17188/1680632
title: Materials Data on FeOF 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: 10.17188/1680635
title: Materials Data on Mg2S3(NO6)2 by Materials Project

description: Mg2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Mg2(SO4)3 framework. In the Mg2(SO4)3 framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.11 Å) Mg–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 12–45°. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mg2+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+3.33+ atom.
DOI: 10.17188/1680636
title: Materials Data on Na2V2CoH4(OF)6 by Materials Project

description: Na2V2CoH4(OF)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.52 Å. V5+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.67 Å) and one longer (1.69 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.90–2.22 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.04–2.12 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the third F1- site, F1- is bonded to two equivalent Na1+ and two equivalent V5+ atoms to form distorted edge-sharing FNa2V2 trigonal pyramids.
DOI: 10.17188/1680638
title: Materials Data on Ho2Fe17C2 by Materials Project

description: Ho2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Ho–Fe bond distances ranging from 3.05–3.35 Å. Both Ho–C bond lengths are 2.51 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.73 Å. In the second Fe site, Fe is bonded to three equivalent Ho and nine Fe atoms to form FeHo3Fe9 cuboctahedra that share corners with nine FeHo3Fe9 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, edges with four FeHo3Fe9 cuboctahedra, faces with four FeHo3Fe9 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.47 Å) and one longer (2.56 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho and ten Fe atoms. There are two shorter (2.43 Å) and two longer (2.46 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. Both Fe–Fe bond lengths are 2.43 Å. The Fe–C bond length is 1.86 Å. In the sixth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with ten FeHo3Fe9 cuboctahedra, edges with two equivalent FeHo3Fe9 cuboctahedra, faces with six FeHo3Fe9 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with six FeHo3Fe9 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with two equivalent FeHo3Fe9 cuboctahedra, faces with six FeHo3Fe9 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with six FeHo3Fe9 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, and faces with six FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.
DOI: 10.17188/1680639
title: Materials Data on RbNb4Br11 by Materials Project

description: RbNb4Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.73–4.11 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form a mixture of distorted face and edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.58–2.81 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.65–2.78 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to one Rb1+ and two equivalent Nb+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one Rb1+ and two equivalent Nb+2.50+ atoms.
DOI: 10.17188/1680640
title: Materials Data on NaSb2(OF3)2 by Materials Project

description: NaSb2(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to one O and six F atoms. The Na–O bond length is 2.35 Å. There are a spread of Na–F bond distances ranging from 2.34–2.80 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to one O and four F atoms to form distorted SbOF4 square pyramids that share a cornercorner with one SbO2F3 trigonal bipyramid and an edgeedge with one SbOF4 square pyramid. The Sb–O bond length is 1.96 Å. There are a spread of Sb–F bond distances ranging from 1.92–2.20 Å. In the second Sb site, Sb is bonded to two O and three F atoms to form corner-sharing SbO2F3 trigonal bipyramids. There is one shorter (1.85 Å) and one longer (2.00 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.92–1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Sb atom. There are six inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent Na and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Na and one Sb atom. In the fourth F site, F is bonded in a water-like geometry to one Na and one Sb atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the sixth F site, F is bonded in a 3-coordinate geometry to two equivalent Na and one Sb atom.
DOI: 10.17188/1680641
title: Materials Data on Li2MnP2O7 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: 10.17188/1680642
title: Materials Data on KFeC6(NO)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: 10.17188/1680643
title: Materials Data on IN2 by Materials Project

description: IN2 is Khatyrkite structured and crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of eight ammonia molecules and two I ribbons oriented in the (1, 0, 0) direction. In each I ribbon, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.88 Å.
DOI: 10.17188/1680644
title: Materials Data on Pr5Al4(AgGe2)2 by Materials Project

description: Pr5Al4(AgGe2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ag, eight Al, and two equivalent Ge atoms to form a mixture of edge and face-sharing PrAl8Ag2Ge2 cuboctahedra. Both Pr–Ag bond lengths are 3.49 Å. There are four shorter (3.25 Å) and four longer (3.39 Å) Pr–Al bond lengths. Both Pr–Ge bond lengths are 3.22 Å. In the second Pr site, Pr is bonded to six Ag, two equivalent Al, and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing PrAl2Ag6Ge4 cuboctahedra. There are two shorter (3.25 Å) and four longer (3.40 Å) Pr–Ag bond lengths. Both Pr–Al bond lengths are 3.51 Å. All Pr–Ge bond lengths are 3.24 Å. In the third Pr site, Pr is bonded to four equivalent Ag, two equivalent Al, and six Ge atoms to form a mixture of edge and face-sharing PrAl2Ag4Ge6 cuboctahedra. All Pr–Ag bond lengths are 3.33 Å. Both Pr–Al bond lengths are 3.26 Å. There are four shorter (3.29 Å) and two longer (3.44 Å) Pr–Ge bond lengths. In the fourth Pr site, Pr is bonded to six Al and six Ge atoms to form a mixture of edge and face-sharing PrAl6Ge6 cuboctahedra. There are two shorter (3.28 Å) and four longer (3.30 Å) Pr–Al bond lengths. There are two shorter (3.28 Å) and four longer (3.30 Å) Pr–Ge bond lengths. In the fifth Pr site, Pr is bonded to six Al and six Ge atoms to form a mixture of edge and face-sharing PrAl6Ge6 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.33 Å) Pr–Al bond lengths. There are two shorter (3.26 Å) and four longer (3.30 Å) Pr–Ge bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to six Pr, two equivalent Al, and one Ge atom. Both Ag–Al bond lengths are 2.51 Å. The Ag–Ge bond length is 2.58 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. All Ag–Ge bond lengths are 2.55 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three Ge atoms. There are two shorter (2.49 Å) and one longer (2.50 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three Ge atoms. All Al–Ge bond lengths are 2.49 Å. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to six Pr, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.58 Å. Both Al–Ge bond lengths are 2.52 Å. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to six Pr, two equivalent Ag, and one Al atom. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Ag atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Pr, one Ag, and two equivalent Al atoms. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to six Pr and three Al atoms. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to six Pr and three Al atoms.
DOI: 10.17188/1680645
title: Materials Data on Mg5Ge by Materials Project

description: Mg5Ge crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms. All Mg–Mg bond lengths are 3.40 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing MgMg9Ge3 cuboctahedra. There are three shorter (2.89 Å) and three longer (2.90 Å) Mg–Mg bond lengths. All Mg–Ge bond lengths are 3.40 Å. Ge is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms.
DOI: 10.17188/1680647
title: Materials Data on CeTlSe2 by Materials Project

description: TlCeSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce3+ is bonded to four equivalent Se2- atoms to form distorted edge-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.93 Å. Tl1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.41 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1680648
title: Materials Data on La3InNiS7 by Materials Project

description: La3NiInS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.07 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.56 Å) Ni–S bond lengths. In3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.42 Å) and three longer (2.48 Å) In–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La3+ and two equivalent Ni2+ atoms to form distorted SLa3Ni2 square pyramids that share corners with two equivalent SLa3Ni2 square pyramids, corners with three equivalent SLa3In tetrahedra, edges with four equivalent SLa3Ni2 square pyramids, and faces with two equivalent SLa3Ni2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one In3+ atom. In the third S2- site, S2- is bonded to three equivalent La3+ and one In3+ atom to form corner-sharing SLa3In tetrahedra.
DOI: 10.17188/1680649
title: Materials Data on SmDyFe4 by Materials Project

description: DySmFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Sm and twelve equivalent Fe atoms. All Dy–Sm bond lengths are 3.17 Å. All Dy–Fe bond lengths are 3.03 Å. Sm is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Fe atoms. All Sm–Fe bond lengths are 3.03 Å. Fe is bonded to three equivalent Dy, three equivalent Sm, and six equivalent Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Dy3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å.