cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750305
title: Materials Data on PtCN2 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: 10.17188/1750306
title: Materials Data on Sr2AlSbO6 by Materials Project

description: Sr2AlSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent AlO6 octahedra, and faces with four equivalent SbO6 octahedra. All Sr–O bond lengths are 2.78 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.93 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Al3+, and one Sb5+ atom.
DOI: 10.17188/1750307
title: Materials Data on Ag2Au3N6Cl17 by Materials Project

description: Au3Ag2Cl13(N2)2(NCl2)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of eight ammonia molecules; four dichloramine molecules; and two Au3Ag2Cl13 ribbons oriented in the (1, 0, 0) direction. In each Au3Ag2Cl13 ribbon, there are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Au–Cl bond lengths. In the second Au5+ site, Au5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.33 Å) Au–Cl bond lengths. Ag2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.60–3.26 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Au5+ and two equivalent Ag2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted linear geometry to one Au5+ and one Ag2+ atom.
DOI: 10.17188/1750308
title: Materials Data on KGd(MoO4)2 by Materials Project

description: KGd(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.91 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.58 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Mo6+ atom.
DOI: 10.17188/1750309
title: Materials Data on Zr4Os2C by Materials Project

description: Zr4Os2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Os2- atoms. All Zr–Os bond lengths are 2.72 Å. In the second Zr2+ site, Zr2+ is bonded in a 2-coordinate geometry to two equivalent Os2- and two equivalent C4- atoms. Both Zr–Os bond lengths are 2.95 Å. Both Zr–C bond lengths are 2.35 Å. Os2- is bonded in a 12-coordinate geometry to six Zr2+ atoms. C4- is bonded to six equivalent Zr2+ atoms to form corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 39°.
DOI: 10.17188/1750310
title: Materials Data on Lu2Be2SiO7 by Materials Project

description: Be2Lu2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.69 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.62 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Be2+ and two equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu2Be2 tetrahedra. In the second O2- site, O2- is bonded to one Be2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu3Be tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Lu3+, and one Si4+ atom.
DOI: 10.17188/1750311
title: Materials Data on NdAsRuO by Materials Project

description: NdRuAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Nd–As bond lengths are 3.39 Å. All Nd–O bond lengths are 2.36 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Ru2+ atoms. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1750312
title: Materials Data on SrEuTe2 by Materials Project

description: SrEuTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Te2- atoms to form SrTe6 octahedra that share corners with six equivalent EuTe6 octahedra, edges with six equivalent SrTe6 octahedra, and edges with six equivalent EuTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sr–Te bond lengths are 3.35 Å. Eu2+ is bonded to six equivalent Te2- atoms to form EuTe6 octahedra that share corners with six equivalent SrTe6 octahedra, edges with six equivalent SrTe6 octahedra, and edges with six equivalent EuTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Eu–Te bond lengths are 3.33 Å. Te2- is bonded to three equivalent Sr2+ and three equivalent Eu2+ atoms to form a mixture of edge and corner-sharing TeSr3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1750313
title: Materials Data on CaSn3S7 by Materials Project

description: CaSn3S7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–3.27 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.32–2.67 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.32–2.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+ and three Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCaSn3 tetrahedra. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms.
DOI: 10.17188/1750314
title: Materials Data on CaErAl4 by Materials Project

description: CaErAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Er and twelve equivalent Al atoms. All Ca–Er bond lengths are 3.42 Å. All Ca–Al bond lengths are 3.28 Å. Er is bonded in a 12-coordinate geometry to four equivalent Ca and twelve equivalent Al atoms. All Er–Al bond lengths are 3.28 Å. Al is bonded to three equivalent Ca, three equivalent Er, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlCa3Er3Al6 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.80 Å) Al–Al bond lengths.
DOI: 10.17188/1750315
title: Materials Data on Mn4InSb3 by Materials Project

description: Mn4Sb3In crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one indium molecule and one Mn4Sb3 sheet oriented in the (0, 0, 1) direction. In the Mn4Sb3 sheet, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to three equivalent Sb3- atoms. All Mn–Sb bond lengths are 2.71 Å. In the second Mn2+ site, Mn2+ is bonded to six Sb3- atoms to form a mixture of face, edge, and corner-sharing MnSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.73 Å) and three longer (2.75 Å) Mn–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Mn2+ atoms.
DOI: 10.17188/1750316
title: Materials Data on Ti2VSe4 by Materials Project

description: VTi2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent TiSe6 octahedra, corners with six equivalent VSe6 octahedra, edges with two equivalent TiSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ti–Se bond distances ranging from 2.55–2.62 Å. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent VSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–Se bond distances ranging from 2.51–2.77 Å. V2+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with two equivalent VSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–Se bond distances ranging from 2.50–2.75 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ti3+ and two equivalent V2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ti3+ and one V2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ti3+ and two equivalent V2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ti3+ and one V2+ atom.
DOI: 10.17188/1750317
title: Materials Data on Ba2AlSn3O7 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: 10.17188/1750318
title: Materials Data on Li3Mn2(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: 10.17188/1750319
title: Materials Data on Ti(CoO3)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: 10.17188/1750321
title: Materials Data on Li2TiCoO4 by Materials Project

description: Li2CoTiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.19 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.07 Å) and four longer (2.13 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ti–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.08 Å) and two longer (2.15 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3TiCo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Co2+ atom to form OLi3Ti2Co octahedra that share corners with six equivalent OLi3Ti2Co octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1750323
title: Materials Data on As2S3 by Materials Project

description: As2S3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two As2S3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.30 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.30 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.30 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.30 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two As3+ atoms.
DOI: 10.17188/1750324
title: Materials Data on Sc5P12Ir19 by Materials Project

description: Sc5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.05 Å) and three longer (3.24 Å) Sc–Ir bond lengths. All Sc–P bond lengths are 2.94 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Sc–Ir bond distances ranging from 3.02–3.44 Å. There are a spread of Sc–P bond distances ranging from 2.91–3.00 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Sc, six Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.78–3.02 Å. There are a spread of Ir–P bond distances ranging from 2.37–2.39 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent P atoms. All Ir–P bond lengths are 2.23 Å. In the third Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.05 Å. There are one shorter (2.29 Å) and four longer (2.84 Å) Ir–P bond lengths. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three Sc, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.79–2.99 Å. There are a spread of Ir–P bond distances ranging from 2.24–2.63 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Sc, five Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.46 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sc and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ir atoms.
DOI: 10.17188/1750325
title: Materials Data on Te2Mo(WSe2)3 by Materials Project

description: WTe2(WSe2)2MoSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; two WSe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In each WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.
DOI: 10.17188/1750326
title: Materials Data on NaCaAlSi2O7 by Materials Project

description: CaNaAlSi2O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.85 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1750327
title: Materials Data on Pr5CoSb2 by Materials Project

description: Pr5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing PrCoSb4 trigonal bipyramids. The Pr–Co bond length is 2.85 Å. There are two shorter (3.26 Å) and two longer (3.30 Å) Pr–Sb bond lengths. In the second Pr site, Pr is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing PrCoSb4 trigonal bipyramids. The Pr–Co bond length is 2.98 Å. There are two shorter (3.31 Å) and two longer (3.37 Å) Pr–Sb bond lengths. In the third Pr site, Pr is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing PrCoSb4 square pyramids. The Pr–Co bond length is 3.22 Å. There are two shorter (3.25 Å) and two longer (3.27 Å) Pr–Sb bond lengths. In the fourth Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sb atoms. There are one shorter (2.80 Å) and one longer (3.00 Å) Pr–Co bond lengths. There are one shorter (3.41 Å) and one longer (3.46 Å) Pr–Sb bond lengths. Co is bonded to seven Pr atoms to form distorted edge-sharing CoPr7 pentagonal bipyramids. Sb is bonded in a 8-coordinate geometry to eight Pr atoms.
DOI: 10.17188/1750328
title: Materials Data on Sr3(MoN2)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