cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207260
title: Materials Data on NdCo4B by Materials Project

description: NdCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.94 Å) and twelve longer (3.23 Å) Nd–Co bond lengths. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Nd–Co bond lengths are 2.93 Å. All Nd–B bond lengths are 2.94 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. All Co–Co bond lengths are 2.47 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four Nd, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms.
DOI: 10.17188/1207261
title: Materials Data on TaBi3O7 by Materials Project

description: Bi3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.96–2.53 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.43 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ta5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent OTaBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Ta5+ and three equivalent Bi3+ atoms to form distorted OTaBi3 tetrahedra that share corners with nine OTaBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1207262
title: Materials Data on Br3N by Materials Project

description: N2(Br)6 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four ammonia molecules and twelve hydrobromic acid molecules.
DOI: 10.17188/1207264
title: Materials Data on TbAl3 by Materials Project

description: TbAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Al atoms to form a mixture of distorted corner and face-sharing TbAl12 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 3.03–3.11 Å. In the second Tb site, Tb is bonded to twelve Al atoms to form a mixture of corner and face-sharing TbAl12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.10 Å) Tb–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Tb and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.89 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Tb and eight Al atoms. All Al–Al bond lengths are 3.10 Å.
DOI: 10.17188/1207265
title: Materials Data on KNO3 by Materials Project

description: KNO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.01 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N5+ atom.
DOI: 10.17188/1207266
title: Materials Data on Pr2CdS4 by Materials Project

description: Pr2CdS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.28 Å. Cd2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.72 Å) and four longer (3.30 Å) Cd–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1207267
title: Materials Data on K6Fe2O5 by Materials Project

description: K6Fe2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form distorted edge-sharing KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.62–2.82 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.88 Å) and two longer (3.18 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.01 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.13 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.95 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.94 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Fe2+ atom.
DOI: 10.17188/1207268
title: Materials Data on Mn2CuO4 by Materials Project

description: CuMn2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.02 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.00 Å) and two longer (2.08 Å) Mn–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.96 Å) and three longer (2.03 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent MnO6 octahedra. All Cu–O bond lengths are 2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mn3+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.
DOI: 10.17188/1207269
title: Materials Data on HoBPd3 by Materials Project

description: HoPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Pd atoms to form HoPd12 cuboctahedra that share corners with twelve equivalent HoPd12 cuboctahedra, faces with six equivalent HoPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Ho–Pd bond lengths are 3.05 Å. Pd is bonded to four equivalent Ho and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing PdHo4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.16 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent HoPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207270
title: Materials Data on NdPS4 by Materials Project

description: NdPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd 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 four shorter (2.93 Å) and four longer (3.05 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.96 Å) and four longer (3.01 Å) Nd–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent NdS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Nd3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Nd3+ and one P5+ atom.
DOI: 10.17188/1207271
title: Materials Data on Mg(CN)2 by Materials Project

description: Mg(CN)2 is Tungsten structured and crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of two Mg(CN)2 clusters. Mg2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Mg–N bond lengths are 2.05 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Mg2+ and one C2+ atom.
DOI: 10.17188/1207272
title: Materials Data on TlBiS2 by Materials Project

description: TlBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent TlS6 octahedra, edges with four equivalent TlS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.99 Å) and two longer (3.35 Å) Tl–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.80 Å) and four longer (2.99 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second S2- site, S2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third S2- site, S2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1207273
title: Materials Data on UNb3O10 by Materials Project

description: UNb3O10 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U5+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (1.87 Å) and four longer (2.62 Å) U–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Nb–O bond distances ranging from 1.86–2.35 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Nb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one U5+ and one Nb5+ atom. The O–Nb bond length is 2.35 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to one U5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.
DOI: 10.17188/1207274
title: Materials Data on NaSm2Se3 by Materials Project

description: NaSm2Se3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four SmSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.96 Å) and four longer (2.98 Å) Na–Se bond lengths. There are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four SmSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sm–Se bond distances ranging from 2.94–2.97 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four SmSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sm–Se bond distances ranging from 2.95–2.97 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and four Sm+2.50+ atoms to form a mixture of corner and edge-sharing SeNa2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and four Sm+2.50+ atoms to form a mixture of corner and edge-sharing SeNa2Sm4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207287
title: Materials Data on SrAlSi by Materials Project

description: SrAlSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of face and edge-sharing SrAl6Si6 cuboctahedra. All Sr–Al bond lengths are 3.42 Å. All Sr–Si bond lengths are 3.42 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Si atoms. All Al–Si bond lengths are 2.46 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Al atoms.
DOI: 10.17188/1207288
title: Materials Data on Mg(TiS2)8 by Materials Project

description: Mg(TiS2)8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six TiS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.52 Å) and four longer (2.53 Å) Mg–S bond lengths. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six S2- atoms to form TiS6 octahedra that share an edgeedge with one MgS6 octahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.51 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ti–S bond distances ranging from 2.38–2.50 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.45 Å) and four longer (2.46 Å) Ti–S bond lengths. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.43 Å) and four longer (2.44 Å) Ti–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.75+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.75+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms.
DOI: 10.17188/1207289
title: Materials Data on Ca(AlSe2)2 by Materials Project

description: Ca(AlSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.17 Å) and four longer (3.22 Å) Ca–Se bond lengths. Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.41–2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Al2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1207290
title: Materials Data on CoAsS by Materials Project

description: CoAsS is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent As1- and two equivalent S2- atoms to form corner-sharing CoAs4S2 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are two shorter (2.32 Å) and two longer (2.34 Å) Co–As bond lengths. Both Co–S bond lengths are 2.25 Å. In the second Co3+ site, Co3+ is bonded to two equivalent As1- and four equivalent S2- atoms to form corner-sharing CoAs2S4 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. Both Co–As bond lengths are 2.36 Å. All Co–S bond lengths are 2.35 Å. As1- is bonded in a 4-coordinate geometry to three Co3+ and one As1- atom. The As–As bond length is 2.39 Å. S2- is bonded in a 3-coordinate geometry to three Co3+ atoms.
DOI: 10.17188/1207291
title: Materials Data on Th by Materials Project

description: Th is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded to twelve equivalent Th atoms to form a mixture of edge, face, and corner-sharing ThTh12 cuboctahedra. All Th–Th bond lengths are 3.56 Å.
DOI: 10.17188/1207292
title: Materials Data on CdS by Materials Project

description: CdS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.75 Å. S2- is bonded to six equivalent Cd2+ atoms to form a mixture of corner and edge-sharing SCd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207293
title: Materials Data on LiYF4 by Materials Project

description: LiYF4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.93 Å. Y3+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. There are four shorter (2.27 Å) and four longer (2.33 Å) Y–F bond lengths. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Y3+ atoms.
DOI: 10.17188/1207294
title: Materials Data on Sc(Al2Fe)4 by Materials Project

description: ScFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Sc–Fe bond lengths are 3.29 Å. There are four shorter (2.88 Å) and eight longer (3.12 Å) Sc–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Sc, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.50 Å. There are four shorter (2.50 Å) and four longer (2.59 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Sc, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.65 Å.
DOI: 10.17188/1207295
title: Materials Data on GdPaO4 by Materials Project

description: PaGdO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.31 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.40 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd2Pa2 tetrahedra.