cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758263
title: Materials Data on Si by Materials Project

description: Si is Clathrate-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are nine inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.35–2.40 Å. In the second Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.39 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.35 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.38–2.48 Å. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.38 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.32 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.41 Å. In the eighth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.
DOI: 10.17188/1758264
title: Materials Data on Li2CrCo3O8 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: 10.17188/1758265
title: Materials Data on Rb2PrCuBr6 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: 10.17188/1758266
title: Materials Data on Eu3B2Pt7 by Materials Project

description: Eu3Pt7B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded in a 12-coordinate geometry to twelve Pt2- atoms. There are a spread of Eu–Pt bond distances ranging from 3.29–3.36 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded to twelve equivalent Pt2- atoms to form EuPt12 cuboctahedra that share edges with six equivalent EuPt12 cuboctahedra, edges with six equivalent PtEu6Pt6 cuboctahedra, and faces with six equivalent BPt6 pentagonal pyramids. All Eu–Pt bond lengths are 3.20 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted L-shaped geometry to five Eu+2.67+, one Pt2-, and two equivalent B3+ atoms. The Pt–Pt bond length is 2.86 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Pt–B bond lengths. In the second Pt2- site, Pt2- is bonded to six equivalent Eu+2.67+ and six equivalent Pt2- atoms to form PtEu6Pt6 cuboctahedra that share corners with six equivalent BPt6 pentagonal pyramids, edges with six equivalent EuPt12 cuboctahedra, edges with six equivalent PtEu6Pt6 cuboctahedra, and faces with two equivalent BPt6 pentagonal pyramids. B3+ is bonded to six equivalent Pt2- atoms to form distorted BPt6 pentagonal pyramids that share corners with three equivalent PtEu6Pt6 cuboctahedra, edges with three equivalent BPt6 pentagonal pyramids, a faceface with one PtEu6Pt6 cuboctahedra, and faces with three equivalent EuPt12 cuboctahedra.
DOI: 10.17188/1758267
title: Materials Data on Li5V2Cr2O8 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: 10.17188/1758268
title: Materials Data on ZnFe8Co3O16 by Materials Project

description: Fe8Co3ZnO16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Co–O bond lengths are 2.01 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Co–O bond lengths are 2.00 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OFe3Co trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OFe3Co trigonal pyramids. In the third O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OFe3Co trigonal pyramids and edges with three OZnFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and one Co2+ atom to form distorted OFe3Co trigonal pyramids that share corners with twelve OFe3Co trigonal pyramids and edges with three OZnFe3 trigonal pyramids.
DOI: 10.17188/1758269
title: Materials Data on U2AsPNO19 by Materials Project

description: (U2AsPNO14)2(O2)5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one oxygen molecule; one trioxidane molecule; and one U2AsPNO14 sheet oriented in the (0, 0, 1) direction. In the U2AsPNO14 sheet, there are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with two equivalent AsO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with two equivalent AsO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.30 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. All As–O bond lengths are 1.71 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. N is bonded in a 2-coordinate geometry to three O atoms. There is two shorter (1.17 Å) and one longer (1.93 Å) N–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one U and one N atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one U atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1758270
title: Materials Data on LaNdNi10 by Materials Project

description: NdLaNi10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.85–3.17 Å. La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.86–3.19 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Nd, one La, and six Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Nd, two equivalent La, and six Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the third Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with sixteen NiLa2Nd2Ni8 cuboctahedra, edges with ten NiLa2Nd2Ni8 cuboctahedra, and faces with ten NiLa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to four equivalent Nd and eight Ni atoms to form NiNd4Ni8 cuboctahedra that share corners with sixteen NiLa2Nd2Ni8 cuboctahedra, edges with ten NiLa2Nd2Ni8 cuboctahedra, and faces with ten NiNd4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the fifth Ni site, Ni is bonded to two equivalent Nd, two equivalent La, and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa2Nd2Ni8 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.50 Å) Ni–Ni bond lengths.
DOI: 10.17188/1758272
title: Materials Data on K2SnN6 by Materials Project

description: K2SnN6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent N1- atoms to form KN12 cuboctahedra that share corners with twelve equivalent KN12 cuboctahedra, faces with six equivalent KN12 cuboctahedra, and faces with four equivalent SnN6 octahedra. There are a spread of K–N bond distances ranging from 3.17–3.22 Å. Sn4+ is bonded to six equivalent N1- atoms to form SnN6 octahedra that share faces with eight equivalent KN12 cuboctahedra. All Sn–N bond lengths are 2.17 Å. N1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Sn4+ atom.
DOI: 10.17188/1758273
title: Materials Data on UReSi2Ru by Materials Project

description: UReRuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U3+ is bonded to eight equivalent Si4- atoms to form USi8 hexagonal bipyramids that share corners with eight equivalent ReSi4 tetrahedra, corners with eight equivalent RuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, edges with four equivalent ReSi4 tetrahedra, edges with four equivalent RuSi4 tetrahedra, and faces with four equivalent USi8 hexagonal bipyramids. All U–Si bond lengths are 3.18 Å. Re3+ is bonded to four equivalent Si4- atoms to form ReSi4 tetrahedra that share corners with eight equivalent USi8 hexagonal bipyramids, corners with four equivalent ReSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, and edges with four equivalent RuSi4 tetrahedra. All Re–Si bond lengths are 2.41 Å. Ru2+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with eight equivalent USi8 hexagonal bipyramids, corners with four equivalent RuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, and edges with four equivalent ReSi4 tetrahedra. All Ru–Si bond lengths are 2.41 Å. Si4- is bonded in a 2-coordinate geometry to four equivalent U3+, two equivalent Re3+, two equivalent Ru2+, and one Si4- atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1758274
title: Materials Data on LiPWO5 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: 10.17188/1758275
title: Materials Data on Na3Y(CO3)3 by Materials Project

description: Na3Y(CO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+, one Y3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Y3+, and one C4+ atom.
DOI: 10.17188/1758276
title: Materials Data on Ba2MnGe2O7 by Materials Project

description: Ba2MnGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.00 Å. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Mn–O bond lengths are 2.08 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Ge4+ atom.
DOI: 10.17188/1758277
title: Materials Data on BC5 by Materials Project

description: BC5 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C+0.60- atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra. All B–C bond lengths are 1.65 Å. There are three inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded to two equivalent B3+ and two equivalent C+0.60- atoms to form corner-sharing CB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the second C+0.60- site, C+0.60- is bonded to four equivalent C+0.60- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.56 Å. In the third C+0.60- site, C+0.60- is bonded to four C+0.60- atoms to form CC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra.
DOI: 10.17188/1758278
title: Materials Data on Eu5(MoO6)2 by Materials Project

description: Eu5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Eu+2.40+ sites. In the first Eu+2.40+ site, Eu+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.60 Å. In the second Eu+2.40+ site, Eu+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.60 Å. In the third Eu+2.40+ site, Eu+2.40+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.41 Å) and two longer (2.42 Å) Eu–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent EuO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mo–O bond distances ranging from 1.91–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu+2.40+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing OEu3Mo tetrahedra. In the second O2- site, O2- is bonded to four Eu+2.40+ atoms to form OEu4 tetrahedra that share corners with thirteen OEu2Mo2 tetrahedra and edges with four OEu4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Eu+2.40+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded to two Eu+2.40+ and two equivalent Mo6+ atoms to form distorted OEu2Mo2 tetrahedra that share corners with eight OEu4 tetrahedra and edges with five OEu2Mo2 tetrahedra.
DOI: 10.17188/1758279
title: Materials Data on Cs2NaGaP2 by Materials Project

description: Cs2NaGaP2 is alpha Pu-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to five equivalent P3- atoms. There are a spread of Cs–P bond distances ranging from 3.47–4.04 Å. Na1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. All Na–P bond lengths are 2.95 Å. Ga3+ is bonded to four equivalent P3- atoms to form edge-sharing GaP4 tetrahedra. All Ga–P bond lengths are 2.49 Å. P3- is bonded in a 4-coordinate geometry to five equivalent Cs1+, two equivalent Na1+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1758280
title: Materials Data on Sm6Nb4Al43 by Materials Project

description: Sm6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one Nb, and fifteen Al atoms. The Sm–Sm bond length is 3.49 Å. The Sm–Nb bond length is 3.55 Å. There are a spread of Sm–Al bond distances ranging from 3.09–3.52 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbSm2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Sm and ten Al atoms to form distorted NbSm2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–3.14 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one Nb, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.90 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlSm3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbSm2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Sm and nine Al atoms to form AlSm3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlSm3Al9 cuboctahedra, and faces with three equivalent NbSm2Al10 cuboctahedra.
DOI: 10.17188/1758281
title: Materials Data on Sm2(N4O9)3 by Materials Project

description: Sm2(N4O9)3 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form corner-sharing SmO12 cuboctahedra. There are a spread of Sm–O bond distances ranging from 2.52–2.70 Å. There are three inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.91 Å. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two N4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one N4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Sm3+ and one N4+ atom.
DOI: 10.17188/1758282
title: Materials Data on Ni5(P3O11)2 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