cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208302
title: Materials Data on Yb(SiPd)2 by Materials Project

description: YbPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent Si4- atoms to form YbSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent YbSi8 hexagonal bipyramids. All Yb–Si bond lengths are 3.21 Å. Pd3+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Pd3+, and one Si4- atom. The Si–Si bond length is 2.36 Å.
DOI: 10.17188/1208303
title: Materials Data on LaNi4B by Materials Project

description: LaNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All La–Ni bond lengths are 2.92 Å. All La–B bond lengths are 2.94 Å. In the second La site, La is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All La–Ni bond lengths are 2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent La, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Ni atoms.
DOI: 10.17188/1208304
title: Materials Data on ScCuO2 by Materials Project

description: CuScO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.13 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to three equivalent Sc3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra.
DOI: 10.17188/1208305
title: Materials Data on TlCrTe2 by Materials Project

description: TlCrTe2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent Te2- atoms to form edge-sharing CrTe6 octahedra. All Cr–Te bond lengths are 2.78 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. All Tl–Te bond lengths are 3.49 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1208306
title: Materials Data on HoSe by Materials Project

description: HoSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded to six equivalent Se atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Se bond lengths are 2.87 Å. Se is bonded to six equivalent Ho atoms to form a mixture of corner and edge-sharing SeHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208307
title: Materials Data on Nb2CuO6 by Materials Project

description: CuNb2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Nb–O bond distances ranging from 1.81–2.32 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nb5+ and one Cu2+ atom.
DOI: 10.17188/1208308
title: Materials Data on Si2N2O by Materials Project

description: Si2N2O is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. There is one shorter (1.89 Å) and three longer (1.90 Å) Si–N bond length. Both Si–O bond lengths are 1.82 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.77 Å) and two longer (1.78 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. All Si–N bond lengths are 1.89 Å. Both Si–O bond lengths are 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the second N3- site, N3- is bonded to four Si4+ atoms to form a mixture of distorted corner and edge-sharing NSi4 trigonal pyramids. O2- is bonded in a 3-coordinate geometry to three Si4+ atoms.
DOI: 10.17188/1208309
title: Materials Data on K3(Cu4Se3)2 by Materials Project

description: K3(Cu4Se3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.71 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.42 Å) and four longer (3.44 Å) K–Se bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.73 Å. In the second Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.46 Å) and one longer (2.50 Å) Cu–Se bond lengths. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.55 Å) Cu–Se bond lengths. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.49–2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four K1+ and four Cu+1.12+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Cu+1.12+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four K1+ and four Cu+1.12+ atoms.
DOI: 10.17188/1208310
title: Materials Data on KTeF5 by Materials Project

description: KTeF5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.07 Å. Te4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Te4+ atom.
DOI: 10.17188/1208311
title: Materials Data on PdSe2O5 by Materials Project

description: PdSe2O5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two PdSe2O5 ribbons oriented in the (0, 0, 1) direction. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.05 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one Se4+ atom.
DOI: 10.17188/1208312
title: Materials Data on SrTiO3 by Materials Project

description: SrTiO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.91 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1208313
title: Materials Data on MnRh2Pb by Materials Project

description: Rh2MnPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Rh and six equivalent Pb atoms. All Mn–Rh bond lengths are 2.78 Å. All Mn–Pb bond lengths are 3.21 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Pb atoms. All Rh–Pb bond lengths are 2.78 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Mn and eight equivalent Rh atoms.
DOI: 10.17188/1208314
title: Materials Data on Y(SiIr)2 by Materials Project

description: YIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Y–Ir bond lengths are 3.23 Å. All Y–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Y and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing IrY4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.43 Å.
DOI: 10.17188/1208315
title: Materials Data on SrTl2O4 by Materials Project

description: SrTl2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.85 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tl–O bond distances ranging from 2.28–2.40 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tl–O bond distances ranging from 2.20–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tl3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three Tl3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tl3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OSr2Tl3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tl3+ atoms.
DOI: 10.17188/1208316
title: Materials Data on Y(Al2Fe)4 by Materials Project

description: YFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Y–Fe bond lengths are 3.32 Å. There are four shorter (2.96 Å) and eight longer (3.16 Å) Y–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.51 Å. There are four shorter (2.52 Å) and four longer (2.63 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.80 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.72 Å.
DOI: 10.17188/1208318
title: Materials Data on La(BO2)3 by Materials Project

description: LaB3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one B3+ atom.
DOI: 10.17188/1208319
title: Materials Data on Cd(PO3)2 by Materials Project

description: Cd(PO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.21–2.50 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 three equivalent CdO6 pentagonal pyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 pentagonal pyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom.
DOI: 10.17188/1208320
title: Materials Data on Nb2F5 by Materials Project

description: Nb2F5 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Nb2F5 frameworks. Nb+2.50+ is bonded to five F1- atoms to form corner-sharing NbF5 square pyramids. There are four shorter (2.09 Å) and one longer (2.18 Å) Nb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Nb+2.50+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two equivalent Nb+2.50+ atoms.
DOI: 10.17188/1208321
title: Materials Data on Tm(FeGe)2 by Materials Project

description: Tm(FeGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent Ge atoms. All Tm–Fe bond lengths are 3.22 Å. All Tm–Ge bond lengths are 3.07 Å. Fe is bonded to four equivalent Tm and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing FeTm4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tm, four equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1208322
title: Materials Data on ScOF by Materials Project

description: ScOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted corner and edge-sharing ScO4F3 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are a spread of Sc–F bond distances ranging from 2.15–2.30 Å. O2- is bonded to four equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Sc3+ atoms.
DOI: 10.17188/1208323
title: Materials Data on ScOF by Materials Project

description: ScOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing ScO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Sc–O bond distances ranging from 1.98–2.04 Å. There are two shorter (2.19 Å) and one longer (2.33 Å) Sc–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three equivalent Sc3+ atoms. F1- is bonded in a distorted trigonal planar geometry to three equivalent Sc3+ atoms.
DOI: 10.17188/1208324
title: Materials Data on Yb2CdPd2 by Materials Project

description: Yb2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.90 Å) and four longer (3.00 Å) Yb–Pd bond lengths. All Yb–Cd bond lengths are 3.42 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Yb and two equivalent Cd atoms. Both Pd–Cd bond lengths are 2.92 Å. Cd is bonded to eight equivalent Yb and four equivalent Pd atoms to form a mixture of distorted corner and face-sharing CdYb8Pd4 cuboctahedra.
DOI: 10.17188/1208325
title: Materials Data on MnGeRh2 by Materials Project

description: Rh2MnGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.64 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.64 Å. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1208326
title: Materials Data on CdSiP2 by Materials Project

description: CdSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four cadmium molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.27 Å. P1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms.
DOI: 10.17188/1208327
title: Materials Data on K(CoSe)2 by Materials Project

description: KCo2Se2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.41 Å. Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.35 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1208328
title: Materials Data on Th3N4 by Materials Project

description: Th3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form edge-sharing ThN6 octahedra. All Th–N bond lengths are 2.54 Å. In the second Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.32–2.91 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Th4+ atoms to form distorted NTh6 octahedra that share corners with three equivalent NTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with nine equivalent NTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent NTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent NTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.
DOI: 10.17188/1208329
title: Materials Data on TbPS4 by Materials Project

description: TbPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (3.01 Å) Tb–S bond lengths. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.91 Å) and four longer (2.93 Å) Tb–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Tb3+ and one P5+ atom.