cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726307
title: Materials Data on GdSi2Ni by Materials Project

description: GdNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Gd–Ni bond lengths are 3.04 Å. There are a spread of Gd–Si bond distances ranging from 3.00–3.07 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Gd and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.23–2.29 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Gd and four equivalent Ni atoms.
DOI: 10.17188/1726308
title: Materials Data on Ga3Ni5Sn2 by Materials Project

description: Ni5Ga3Sn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to four Ni, four Ga, and three Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.67–2.94 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.68 Å. There are two shorter (2.60 Å) and one longer (2.79 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to five Ni, four Ga, and three Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.70–3.01 Å. There are a spread of Ni–Ga bond distances ranging from 2.49–2.57 Å. There are two shorter (2.63 Å) and one longer (2.77 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Ni, two equivalent Ga, and four Sn atoms. Both Ni–Ga bond lengths are 2.58 Å. There are two shorter (2.60 Å) and two longer (2.62 Å) Ni–Sn bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Ni and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.91 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight Ni and two equivalent Ga atoms.
DOI: 10.17188/1726309
title: Materials Data on Mo3Pd by Materials Project

description: Mo3Pd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo is bonded to eight equivalent Mo and four equivalent Pd atoms to form MoMo8Pd4 cuboctahedra that share corners with twelve equivalent MoMo8Pd4 cuboctahedra, edges with eight equivalent PdMo12 cuboctahedra, edges with sixteen equivalent MoMo8Pd4 cuboctahedra, faces with four equivalent PdMo12 cuboctahedra, and faces with fourteen equivalent MoMo8Pd4 cuboctahedra. All Mo–Mo bond lengths are 2.81 Å. All Mo–Pd bond lengths are 2.81 Å. Pd is bonded to twelve equivalent Mo atoms to form PdMo12 cuboctahedra that share corners with twelve equivalent PdMo12 cuboctahedra, edges with twenty-four equivalent MoMo8Pd4 cuboctahedra, faces with six equivalent PdMo12 cuboctahedra, and faces with twelve equivalent MoMo8Pd4 cuboctahedra.
DOI: 10.17188/1726310
title: Materials Data on Fe4RuN4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1726311
title: Materials Data on K2(TaS2)3 by Materials Project

description: K2(TaS2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.11 Å) and three longer (3.14 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.12 Å) and three longer (3.14 Å) K–S bond lengths. There are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. In the third Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three Ta+3.33+ atoms. In the second S2- site, S2- is bonded to two K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted edge, corner, and face-sharing SK2Ta3 square pyramids.
DOI: 10.17188/1726312
title: Materials Data on CrBrO by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1726313
title: Materials Data on BaYb2NiO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1726317
title: Materials Data on Mn3GeN by Materials Project

description: Mn3GeN crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Ge and two equivalent N atoms. Both Mn–Ge bond lengths are 2.46 Å. Both Mn–N bond lengths are 1.91 Å. In the second Mn site, Mn is bonded in a distorted linear geometry to four equivalent Ge and two equivalent N atoms. All Mn–Ge bond lengths are 2.62 Å. Both Mn–N bond lengths are 2.03 Å. Ge is bonded in a 12-coordinate geometry to eight Mn atoms. N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.
DOI: 10.17188/1726320
title: Materials Data on AgAu(IO3)4 by Materials Project

description: AuAg(O3I)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are one shorter (2.02 Å) and three longer (2.03 Å) Au–O bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.87 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Au3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.93 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Au3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.92 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.61 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.56 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.51 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.81 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1726322
title: Materials Data on LuH3 by Materials Project

description: LuH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Lu3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Lu–H bond distances ranging from 2.06–2.40 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms. In the second H1- site, H1- is bonded in a trigonal non-coplanar geometry to three equivalent Lu3+ atoms. In the third H1- site, H1- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted corner, edge, and face-sharing HLu4 tetrahedra.
DOI: 10.17188/1726323
title: Materials Data on Sm2ScNbO7 by Materials Project

description: Sm2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with two equivalent SmO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.26–2.65 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.60 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are two shorter (2.12 Å) and four longer (2.13 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are four shorter (2.00 Å) and two longer (2.03 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Sc3+ atoms to form distorted OSm2Sc2 tetrahedra that share corners with six OSm2Sc2 tetrahedra and an edgeedge with one OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+, one Sc3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1726324
title: Materials Data on RbEu(MoO4)2 by Materials Project

description: RbEu(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.44 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.75 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Eu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Eu3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Eu3+, and one Mo6+ atom.
DOI: 10.17188/1726325
title: Materials Data on Dy2Co7 by Materials Project

description: Dy2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Dy–Co bond distances ranging from 2.86–3.23 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Dy–Co bond distances ranging from 2.86–3.10 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Dy–Co bond distances ranging from 2.86–3.23 Å. In the fourth Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Dy–Co bond distances ranging from 2.86–3.23 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to four Dy and eight Co atoms to form CoDy4Co8 cuboctahedra that share corners with sixteen CoDy4Co8 cuboctahedra, edges with ten CoDy4Co8 cuboctahedra, and faces with ten CoDy5Co7 cuboctahedra. Both Co–Dy bond lengths are 3.10 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.47 Å. In the second Co site, Co is bonded to six equivalent Dy and six equivalent Co atoms to form CoDy6Co6 cuboctahedra that share corners with twelve equivalent CoDy5Co7 cuboctahedra, edges with six equivalent CoDy6Co6 cuboctahedra, and faces with eighteen equivalent CoDy5Co7 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy and six Co atoms. All Co–Co bond lengths are 2.43 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy and six Co atoms. There are three shorter (2.42 Å) and three longer (2.45 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to four Dy and eight Co atoms to form a mixture of edge, corner, and face-sharing CoDy4Co8 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.47 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to four Dy and eight Co atoms to form a mixture of edge, corner, and face-sharing CoDy4Co8 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the seventh Co site, Co is bonded to five Dy and seven Co atoms to form distorted CoDy5Co7 cuboctahedra that share corners with seventeen CoDy6Co6 cuboctahedra, edges with eight CoDy4Co8 cuboctahedra, and faces with fourteen CoDy6Co6 cuboctahedra. All Co–Co bond lengths are 2.47 Å. In the eighth Co site, Co is bonded to four Dy and eight Co atoms to form CoDy4Co8 cuboctahedra that share corners with sixteen CoDy5Co7 cuboctahedra, edges with ten CoDy4Co8 cuboctahedra, and faces with ten CoDy4Co8 cuboctahedra. Both Co–Dy bond lengths are 3.10 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.47 Å.
DOI: 10.17188/1726326
title: Materials Data on Y2Br2O by Materials Project

description: Y2OBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Y2OBr2 cluster. Y is bonded in a linear geometry to one O and one Br atom. The Y–O bond length is 2.07 Å. The Y–Br bond length is 2.61 Å. O is bonded in a linear geometry to two equivalent Y atoms. Br is bonded in a single-bond geometry to one Y atom.
DOI: 10.17188/1726327
title: Materials Data on NaNp3 by Materials Project

description: NaNp3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Np atoms to form NaNp12 cuboctahedra that share corners with four equivalent NaNp12 cuboctahedra, corners with eight equivalent NpNa4Np8 cuboctahedra, edges with eight equivalent NaNp12 cuboctahedra, edges with sixteen equivalent NpNa4Np8 cuboctahedra, faces with four equivalent NaNp12 cuboctahedra, and faces with fourteen NpNa4Np8 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.30 Å) Na–Np bond lengths. There are two inequivalent Np sites. In the first Np site, Np is bonded to four equivalent Na and eight Np atoms to form distorted NpNa4Np8 cuboctahedra that share corners with twelve equivalent NpNa4Np8 cuboctahedra, edges with eight equivalent NaNp12 cuboctahedra, edges with sixteen NpNa4Np8 cuboctahedra, faces with four equivalent NaNp12 cuboctahedra, and faces with fourteen NpNa4Np8 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.30 Å) Np–Np bond lengths. In the second Np site, Np is bonded to four equivalent Na and eight equivalent Np atoms to form NpNa4Np8 cuboctahedra that share corners with four equivalent NpNa4Np8 cuboctahedra, corners with eight equivalent NaNp12 cuboctahedra, edges with twenty-four NpNa4Np8 cuboctahedra, faces with six equivalent NaNp12 cuboctahedra, and faces with twelve NpNa4Np8 cuboctahedra.
DOI: 10.17188/1726328
title: Materials Data on Eu3Ga5 by Materials Project

description: Eu3Ga5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Eu sites. In the first Eu site, Eu is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.23–3.39 Å. In the second Eu site, Eu is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.23–3.38 Å. In the third Eu site, Eu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.15–3.44 Å. In the fourth Eu site, Eu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.16–3.44 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Eu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Eu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.78 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. The Ga–Ga bond length is 2.78 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. Both Ga–Ga bond lengths are 2.71 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms.
DOI: 10.17188/1726329
title: Materials Data on NiAg4P6(HO3)6 by Materials Project

description: NiAg4P6(HO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ni2+ is bonded to six H atoms to form NiH6 octahedra that share corners with two equivalent AgHO4 trigonal bipyramids. There is two shorter (1.55 Å) and four longer (1.58 Å) Ni–H bond length. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.52 Å. In the second Ag1+ site, Ag1+ is bonded to one H and four O2- atoms to form distorted AgHO4 trigonal bipyramids that share a cornercorner with one NiH6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one AgHO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. The Ag–H bond length is 1.83 Å. There are a spread of Ag–O bond distances ranging from 2.32–2.46 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three equivalent AgHO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one AgHO4 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. There are three inequivalent H sites. In the first H site, H is bonded in a 2-coordinate geometry to one Ni2+ and one H atom. The H–H bond length is 0.83 Å. In the second H site, H is bonded in a 3-coordinate geometry to one Ni2+, one H, and one O2- atom. The H–O bond length is 2.25 Å. In the third H site, H is bonded in a bent 150 degrees geometry to one Ni2+ and one Ag1+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one P5+, and one H 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 bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one P5+ atom.
DOI: 10.17188/1726330
title: Materials Data on U3Al3CoRh2 by Materials Project

description: U3Rh2CoAl3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to three Rh and two equivalent Co atoms. There are one shorter (2.90 Å) and two longer (2.95 Å) U–Rh bond lengths. Both U–Co bond lengths are 2.81 Å. In the second U site, U is bonded in a 5-coordinate geometry to three Rh and two equivalent Co atoms. There are one shorter (2.90 Å) and two longer (2.95 Å) U–Rh bond lengths. Both U–Co bond lengths are 2.81 Å. In the third U site, U is bonded in a 5-coordinate geometry to three Rh and two equivalent Co atoms. There are one shorter (2.91 Å) and two longer (2.95 Å) U–Rh bond lengths. Both U–Co bond lengths are 2.81 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six U and three Al atoms. All Rh–Al bond lengths are 2.65 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three U and six Al atoms. All Rh–Al bond lengths are 2.61 Å. Co is bonded in a 9-coordinate geometry to six U and three Al atoms. All Co–Al bond lengths are 2.62 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three Rh and one Co atom. In the second Al site, Al is bonded in a 4-coordinate geometry to three Rh and one Co atom. In the third Al site, Al is bonded in a 4-coordinate geometry to three Rh and one Co atom.