cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207350
title: Materials Data on NdSi2Ni by Materials Project

description: NdNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Nd–Ni bond lengths are 3.15 Å. There are a spread of Nd–Si bond distances ranging from 3.10–3.18 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Nd and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.36 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å.
DOI: 10.17188/1207351
title: Materials Data on GdPO4 by Materials Project

description: GdPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.83 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one P5+ atom.
DOI: 10.17188/1207352
title: Materials Data on ZrAlCu2 by Materials Project

description: AlCu2Zr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Zr–Cu bond lengths are 2.71 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Al atoms. All Cu–Al bond lengths are 2.71 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1207353
title: Materials Data on SmOF by Materials Project

description: SmOF is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sm–O bond lengths are 2.41 Å. All Sm–F bond lengths are 2.41 Å. O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with four equivalent FSm4 tetrahedra, corners with twelve equivalent OSm4 tetrahedra, and edges with six equivalent FSm4 tetrahedra. F1- is bonded to four equivalent Sm3+ atoms to form FSm4 tetrahedra that share corners with four equivalent OSm4 tetrahedra, corners with twelve equivalent FSm4 tetrahedra, and edges with six equivalent OSm4 tetrahedra.
DOI: 10.17188/1207354
title: Materials Data on La2SmS4 by Materials Project

description: SmLa2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.06 Å) Sm–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.90–3.15 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sm2+ and four equivalent La3+ atoms.
DOI: 10.17188/1207355
title: Materials Data on NdCuSe2 by Materials Project

description: NdCuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded to seven Se2- atoms to form distorted NdSe7 pentagonal bipyramids that share corners with four equivalent NdSe7 pentagonal bipyramids, corners with five equivalent CuSe4 tetrahedra, edges with seven equivalent NdSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. There are a spread of Nd–Se bond distances ranging from 2.95–3.24 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent NdSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent NdSe7 pentagonal bipyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Nd3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1207357
title: Materials Data on CrB2 by Materials Project

description: CrB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Cr6+ is bonded to twelve equivalent B3- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. All Cr–B bond lengths are 2.28 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Cr6+ and three equivalent B3- atoms. All B–B bond lengths are 1.71 Å.
DOI: 10.17188/1207358
title: Materials Data on TiNi2Sn by Materials Project

description: TiNi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sn atoms. All Ti–Ni bond lengths are 2.65 Å. All Ti–Sn bond lengths are 3.06 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.65 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Ti and eight equivalent Ni atoms.
DOI: 10.17188/1207359
title: Materials Data on Al5CuSe8 by Materials Project

description: CuAl5Se8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent AlSe6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Cu–Se bond lengths are 2.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Al–Se bond lengths are 2.47 Å. In the second Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent AlSe4 tetrahedra, and edges with six equivalent AlSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.65 Å) Al–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Al3+ atoms.
DOI: 10.17188/1207360
title: Materials Data on Na4S2O5 by Materials Project

description: Na4S2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.84 Å. In the third Na1+ site, Na1+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.75 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. There are two inequivalent S3+ sites. In the first S3+ site, S3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) S–O bond length. In the second S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one S3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S3+ atom.
DOI: 10.17188/1207362
title: Materials Data on NaNbO2 by Materials Project

description: NaNbO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids, edges with six equivalent NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. All Na–O bond lengths are 2.36 Å. Nb3+ is bonded to six equivalent O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 5°. All Nb–O bond lengths are 2.18 Å. O2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of edge, corner, and face-sharing ONa3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.
DOI: 10.17188/1207363
title: Materials Data on Nd5AgS8 by Materials Project

description: Nd5AgS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.16 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (3.05 Å) Nd–S bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (3.21 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom.
DOI: 10.17188/1207364
title: Materials Data on Na2HF4 by Materials Project

description: Na2HF4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six F atoms to form distorted edge-sharing NaF6 octahedra. There are four shorter (2.32 Å) and two longer (2.39 Å) Na–F bond lengths. In the second Na site, Na is bonded to six F atoms to form edge-sharing NaF6 octahedra. There are two shorter (2.29 Å) and four longer (2.37 Å) Na–F bond lengths. H is bonded in a linear geometry to two equivalent F atoms. Both H–F bond lengths are 1.14 Å. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the second F site, F is bonded to three Na and one H atom to form a mixture of distorted corner and edge-sharing FNa3H tetrahedra.
DOI: 10.17188/1207365
title: Materials Data on Ti3AlC2 by Materials Project

description: Ti3AlC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.91 Å. All Ti–C bond lengths are 2.08 Å. In the second Ti site, Ti is bonded to six equivalent C atoms to form edge-sharing TiC6 octahedra. All Ti–C bond lengths are 2.20 Å. Al is bonded to six equivalent Ti atoms to form distorted AlTi6 cuboctahedra that share corners with six equivalent CTi6 octahedra, edges with six equivalent AlTi6 cuboctahedra, and edges with six equivalent CTi6 octahedra. The corner-sharing octahedral tilt angles are 21°. C is bonded to six Ti atoms to form CTi6 octahedra that share corners with three equivalent AlTi6 cuboctahedra, corners with three equivalent CTi6 octahedra, edges with three equivalent AlTi6 cuboctahedra, and edges with nine equivalent CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207366
title: Materials Data on TiOF2 by Materials Project

description: TiOF2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ti–O bond lengths are 1.90 Å. There is two shorter (1.90 Å) and two longer (1.97 Å) Ti–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. Both O–Ti bond lengths are 1.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1207367
title: Materials Data on La5AgS8 by Materials Project

description: La5AgS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.23 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.90 Å) and four longer (3.10 Å) La–S bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.89 Å) and four longer (3.26 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ag1+ atom.
DOI: 10.17188/1207368
title: Materials Data on AlCuO2 by Materials Project

description: CuAlO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. Al3+ is bonded to six equivalent O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.92 Å. O2- is bonded to one Cu1+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Cu tetrahedra.
DOI: 10.17188/1207369
title: Materials Data on LiSbSe2 by Materials Project

description: LiSbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.85 Å) and two longer (2.90 Å) Li–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.85 Å) and two longer (2.88 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeLi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.85 Å) and one longer (2.90 Å) Se–Li bond lengths. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeLi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeLi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207370
title: Materials Data on NaCe5S8 by Materials Project

description: NaCe5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded to eight S2- atoms to form distorted NaS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (3.14 Å) Na–S bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with two equivalent NaS8 hexagonal bipyramids, corners with six CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with two equivalent NaS8 hexagonal bipyramids, and faces with six CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.84–3.08 Å. In the second Ce3+ site, Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent NaS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.86 Å) and four longer (3.01 Å) Ce–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Na1+ and five Ce3+ atoms. In the second S2- site, S2- is bonded to one Na1+ and five Ce3+ atoms to form a mixture of distorted corner, edge, and face-sharing SNaCe5 octahedra. The corner-sharing octahedra tilt angles range from 21–48°.
DOI: 10.17188/1207371
title: Materials Data on Li5NCl2 by Materials Project

description: Li5NCl2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent N3- and two Cl1- atoms to form a mixture of distorted corner and edge-sharing LiN2Cl2 tetrahedra. Both Li–N bond lengths are 2.14 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to one N3- and three Cl1- atoms to form a mixture of corner and edge-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.08 Å. There are one shorter (2.33 Å) and two longer (2.47 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing LiN2Cl2 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. Both Li–Cl bond lengths are 2.51 Å. In the fourth Li1+ site, Li1+ is bonded to one N3- and three Cl1- atoms to form a mixture of corner and edge-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.09 Å. There are one shorter (2.33 Å) and two longer (2.44 Å) Li–Cl bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent Cl1- atoms. Both Li–N bond lengths are 2.12 Å. There are one shorter (2.45 Å) and one longer (2.58 Å) Li–Cl bond lengths. N3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Li1+ atoms.
DOI: 10.17188/1207372
title: Materials Data on UO3 by Materials Project

description: UO3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U6+ is bonded to six equivalent O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.08 Å. O2- is bonded in a linear geometry to two equivalent U6+ atoms.
DOI: 10.17188/1207375
title: Materials Data on AlTlF4 by Materials Project

description: TlAlF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.75–3.39 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is two shorter (1.79 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1207376
title: Materials Data on SrCuO2 by Materials Project

description: SrCuO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.63 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1207377
title: Materials Data on Ca(PrTe2)2 by Materials Project

description: Ca(PrTe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Te2- atoms to form distorted CaTe8 hexagonal bipyramids that share corners with eight equivalent PrTe8 hexagonal bipyramids, edges with four equivalent CaTe8 hexagonal bipyramids, and faces with eight equivalent PrTe8 hexagonal bipyramids. There are four shorter (3.22 Å) and four longer (3.45 Å) Ca–Te bond lengths. Pr3+ is bonded to eight equivalent Te2- atoms to form distorted PrTe8 hexagonal bipyramids that share corners with four equivalent CaTe8 hexagonal bipyramids, corners with four equivalent PrTe8 hexagonal bipyramids, edges with four equivalent PrTe8 hexagonal bipyramids, faces with four equivalent CaTe8 hexagonal bipyramids, and faces with four equivalent PrTe8 hexagonal bipyramids. There are a spread of Pr–Te bond distances ranging from 3.24–3.42 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Pr3+ atoms.