cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192299
title: Materials Data on K3Sc(PO4)2 by Materials Project

description: K3Sc(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.91 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent PO4 tetrahedra and faces with two equivalent ScO6 octahedra. There are six shorter (3.15 Å) and six longer (3.31 Å) K–O bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.16 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ScO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Sc3+, and one P5+ atom.
DOI: 10.17188/1192300
title: Materials Data on Tb2Si3Rh by Materials Project

description: Tb2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to twelve equivalent Si4- atoms to form TbSi12 cuboctahedra that share edges with twelve equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with six equivalent TbSi8 hexagonal bipyramids. All Tb–Si bond lengths are 3.09 Å. In the second Tb4+ site, Tb4+ is bonded to eight equivalent Si4- atoms to form TbSi8 hexagonal bipyramids that share corners with eight equivalent TbSi8 hexagonal bipyramids, edges with four equivalent TbSi12 cuboctahedra, edges with four equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with two equivalent TbSi8 hexagonal bipyramids. There are four shorter (3.04 Å) and four longer (3.14 Å) Tb–Si bond lengths. Rh4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Rh–Si bond lengths are 2.37 Å. Si4- is bonded in a 1-coordinate geometry to six Tb4+, one Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.36 Å.
DOI: 10.17188/1192301
title: Materials Data on Rb2Ti(SiO3)3 by Materials Project

description: Rb2Ti(SiO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.19 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ti–O bond lengths are 1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1192302
title: Materials Data on Tb2Tl by Materials Project

description: Tb2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to eight Tb and six equivalent Tl atoms. There are two shorter (3.38 Å) and six longer (3.57 Å) Tb–Tb bond lengths. All Tb–Tl bond lengths are 3.57 Å. In the second Tb site, Tb is bonded to six equivalent Tb and five equivalent Tl atoms to form a mixture of distorted face and corner-sharing TbTb6Tl5 trigonal bipyramids. There are three shorter (3.14 Å) and two longer (3.38 Å) Tb–Tl bond lengths. Tl is bonded in a 11-coordinate geometry to eleven Tb atoms.
DOI: 10.17188/1192303
title: Materials Data on Sc2P7Ru12 by Materials Project

description: Sc2Ru12P7 crystallizes in the hexagonal P-6 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 Ru and six equivalent P atoms. There are six shorter (3.07 Å) and three longer (3.22 Å) Sc–Ru bond lengths. All Sc–P bond lengths are 2.90 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to twelve Ru and six equivalent P atoms. There are a spread of Sc–Ru bond distances ranging from 3.09–3.41 Å. All Sc–P bond lengths are 3.00 Å. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to three Sc, five Ru, and four P atoms. There are a spread of Ru–Ru bond distances ranging from 2.75–2.92 Å. There are a spread of Ru–P bond distances ranging from 2.29–2.45 Å. In the second Ru site, Ru is bonded in a 1-coordinate geometry to seven Ru and five P atoms. There are a spread of Ru–Ru bond distances ranging from 2.80–2.90 Å. There are a spread of Ru–P bond distances ranging from 2.35–2.85 Å. In the third Ru site, Ru is bonded in a 12-coordinate geometry to one Sc, seven Ru, and four P atoms. The Ru–Ru bond length is 2.67 Å. There are a spread of Ru–P bond distances ranging from 2.24–2.44 Å. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Sc, five Ru, and four P atoms. There are a spread of Ru–P bond distances ranging from 2.26–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ru atoms. In the second P site, P is bonded in a 3-coordinate geometry to nine Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ru atoms.
DOI: 10.15468/gzxp9x
title: Two new species of Coeliccia Kirby from Yunnan, China (Odonata: Zygoptera Platycnemididae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Dow, Rory A., Zhang, Hao-Miao (2020): Two new species of Coeliccia Kirby from Yunnan, China (Odonata: Zygoptera Platycnemididae). Zootaxa 4838 (4): 491-502, DOI: https://doi.org/10.11646/zootaxa.4838.4.3
DOI: 10.17188/1192304
title: Materials Data on Tm2ZnS4 by Materials Project

description: Tm2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with eight TmS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent TmS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Tm–S bond distances ranging from 2.69–2.74 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four equivalent TmS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four TmS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Tm–S bond distances ranging from 2.69–2.72 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six TmS6 octahedra and edges with three TmS6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Zn–S bond distances ranging from 2.30–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Tm3+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Tm3+ and one Zn2+ atom. In the third S2- site, S2- is bonded to three Tm3+ and one Zn2+ atom to form distorted corner-sharing STm3Zn trigonal pyramids.
DOI: 10.17188/1192305
title: Materials Data on Hf3Rh5 by Materials Project

description: Hf3Rh5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to ten Rh atoms. There are a spread of Hf–Rh bond distances ranging from 2.69–2.99 Å. In the second Hf site, Hf is bonded in a body-centered cubic geometry to eight Rh atoms. There are a spread of Hf–Rh bond distances ranging from 2.66–2.81 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Hf atoms. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Hf atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to six Hf atoms.
DOI: 10.17188/1192306
title: Materials Data on Rb2WS4 by Materials Project

description: Rb2WS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.63–3.91 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.68 Å. W6+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of W–S bond distances ranging from 2.20–2.22 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom. In the third S2- site, S2- is bonded to four Rb1+ and one W6+ atom to form distorted corner-sharing SRb4W square pyramids.
DOI: 10.17188/1192307
title: Materials Data on Sb2O5 by Materials Project

description: Sb2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Sb–O bond distances ranging from 1.93–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Sb5+ atoms.
DOI: 10.17188/1192308
title: Materials Data on Cs3TaS4 by Materials Project

description: Cs3TaS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.78 Å. Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. All Ta–S bond lengths are 2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cs1+ and one Ta5+ atom to form distorted edge-sharing SCs5Ta octahedra. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.
DOI: 10.17188/1192309
title: Materials Data on LiZnPO4 by Materials Project

description: LiZnPO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 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 LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 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 LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1192310
title: Materials Data on Sr2SnSe3F2 by Materials Project

description: Sr2SnSe3F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to one Se2- and four equivalent F1- atoms. The Sr–Se bond length is 3.56 Å. There are a spread of Sr–F bond distances ranging from 2.57–2.60 Å. Sn4+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.61 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sn4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn4+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing FSr4 tetrahedra.
DOI: 10.17188/1192311
title: Materials Data on K3Nb3Si2O13 by Materials Project

description: K3Nb3Si2O13 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.37 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to fifteen O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1192312
title: Materials Data on NaAlSe2 by Materials Project

description: NaAlSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 pentagonal pyramids that share corners with ten AlSe4 tetrahedra, edges with two equivalent NaSe6 pentagonal pyramids, an edgeedge with one AlSe4 tetrahedra, and faces with three NaSe6 pentagonal pyramids. There are a spread of Na–Se bond distances ranging from 3.02–3.21 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 pentagonal pyramids that share corners with four equivalent NaSe6 pentagonal pyramids, corners with six AlSe4 tetrahedra, edges with two equivalent NaSe6 pentagonal pyramids, edges with three AlSe4 tetrahedra, and faces with two equivalent NaSe6 pentagonal pyramids. There are a spread of Na–Se bond distances ranging from 3.10–3.22 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with eight NaSe6 pentagonal pyramids, corners with four AlSe4 tetrahedra, and edges with two NaSe6 pentagonal pyramids. There are one shorter (2.40 Å) and three longer (2.41 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with eight NaSe6 pentagonal pyramids, corners with four AlSe4 tetrahedra, and edges with two equivalent NaSe6 pentagonal pyramids. There are one shorter (2.40 Å) and three longer (2.41 Å) Al–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Al3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Na1+ and two Al3+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Al3+ atoms.
DOI: 10.17188/1192314
title: Materials Data on BaLaCuTe3 by Materials Project

description: BaLaCuTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with six equivalent LaTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with four equivalent LaTe6 octahedra, edges with two equivalent BaTe7 pentagonal bipyramids, edges with three equivalent CuTe4 tetrahedra, and faces with two equivalent BaTe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–70°. There are a spread of Ba–Te bond distances ranging from 3.53–3.77 Å. La3+ is bonded to six Te2- atoms to form LaTe6 octahedra that share corners with two equivalent LaTe6 octahedra, corners with six equivalent BaTe7 pentagonal bipyramids, edges with two equivalent LaTe6 octahedra, edges with four equivalent BaTe7 pentagonal bipyramids, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of La–Te bond distances ranging from 3.18–3.23 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent BaTe7 pentagonal bipyramids, corners with two equivalent CuTe4 tetrahedra, edges with four equivalent LaTe6 octahedra, and edges with three equivalent BaTe7 pentagonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.66–2.74 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu1+ atoms to form distorted TeBa2La2Cu2 octahedra that share corners with four TeBa2La2Cu2 octahedra, corners with four equivalent TeBa2La2Cu square pyramids, edges with seven TeBa3La2Cu octahedra, and edges with three equivalent TeBa2La2Cu square pyramids. The corner-sharing octahedra tilt angles range from 5–30°. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent La3+, and one Cu1+ atom to form distorted TeBa2La2Cu square pyramids that share corners with ten TeBa2La2Cu2 octahedra, edges with four TeBa2La2Cu2 octahedra, edges with two equivalent TeBa2La2Cu square pyramids, and a faceface with one TeBa3La2Cu octahedra. The corner-sharing octahedra tilt angles range from 1–86°. In the third Te2- site, Te2- is bonded to three equivalent Ba2+, two equivalent La3+, and one Cu1+ atom to form distorted TeBa3La2Cu octahedra that share corners with two equivalent TeBa2La2Cu2 octahedra, corners with six equivalent TeBa2La2Cu square pyramids, edges with nine TeBa2La2Cu2 octahedra, an edgeedge with one TeBa2La2Cu square pyramid, and a faceface with one TeBa2La2Cu square pyramid. The corner-sharing octahedral tilt angles are 30°.
DOI: 10.17188/1192315
title: Materials Data on Gd2Sn2O7 by Materials Project

description: Gd2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.55 Å) Gd–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Sn–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with sixteen OGd4 tetrahedra and edges with six equivalent OGd2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OGd2Sn2 tetrahedra.