cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208089
title: Materials Data on La2(SeO3)3 by Materials Project

description: La2(SeO3)3 crystallizes in the orthorhombic Pnma 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 2.49–2.83 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Se4+ atom.
DOI: 10.17188/1208090
title: Materials Data on K2B2S7 by Materials Project

description: K2B2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S+1.14- atoms. There are a spread of K–S bond distances ranging from 3.27–3.72 Å. B3+ is bonded to four S+1.14- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.93 Å) B–S bond length. There are four inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent B3+ atoms. In the second S+1.14- site, S+1.14- is bonded in a distorted single-bond geometry to three equivalent K1+ and one B3+ atom. In the third S+1.14- site, S+1.14- is bonded in a distorted single-bond geometry to three equivalent K1+ and one B3+ atom. In the fourth S+1.14- site, S+1.14- is bonded in a distorted single-bond geometry to two equivalent K1+ and one B3+ atom.
DOI: 10.17188/1208091
title: Materials Data on TbAl4Ni by Materials Project

description: TbNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Tb–Ni bond lengths are 3.17 Å. There are a spread of Tb–Al bond distances ranging from 2.99–3.36 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Tb and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.31–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb, three equivalent Ni, and one Al atom. The Al–Al bond length is 2.95 Å. In the second Al site, Al is bonded in a distorted q6 geometry to four equivalent Tb and six Al atoms. All Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to three equivalent Tb, one Ni, and four equivalent Al atoms.
DOI: 10.17188/1208092
title: Materials Data on Tl(NiSe)2 by Materials Project

description: TlNi2Se2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing NiSe4 tetrahedra. All Ni–Se bond lengths are 2.37 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.41 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Ni+1.50+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1208093
title: Materials Data on YTiO3 by Materials Project

description: YTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. All Ti–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids.
DOI: 10.17188/1208094
title: Materials Data on CaSiO3 by Materials Project

description: CaSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.46–2.65 Å. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Ca–O bond lengths are 2.55 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Si–O bond lengths are 1.81 Å. O2- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1208095
title: Materials Data on Sr2PdO3 by Materials Project

description: Sr2PdO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.71 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.08 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Pd2+ atoms to form OSr4Pd2 octahedra that share corners with fourteen OSr4Pd2 octahedra, edges with two equivalent OSr4Pd2 octahedra, and faces with four equivalent OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Pd2+ atom to form OSr5Pd octahedra that share corners with eleven OSr4Pd2 octahedra, edges with eight equivalent OSr5Pd octahedra, and faces with two equivalent OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1208096
title: Materials Data on SmRh by Materials Project

description: SmRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sm–Rh bond lengths are 3.04 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1208097
title: Materials Data on NaCdF3 by Materials Project

description: NaCdF3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CdF6 octahedra, corners with six equivalent NaF6 octahedra, edges with three equivalent CdF6 octahedra, and a faceface with one CdF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are three shorter (2.30 Å) and three longer (2.43 Å) Na–F bond lengths. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with three equivalent NaF6 octahedra, corners with six equivalent CdF6 octahedra, edges with three equivalent NaF6 octahedra, and a faceface with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are three shorter (2.24 Å) and three longer (2.32 Å) Cd–F bond lengths. F1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1208098
title: Materials Data on K4Ta2S11 by Materials Project

description: K4Ta2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.08–3.69 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.71 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.59 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.68 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.82 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.83 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to three K1+ and two Ta5+ atoms. In the second S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the third S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ta5+ atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the sixth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.27- atom. In the seventh S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ta5+ atom. In the eighth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four K1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the ninth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to three K1+, one Ta5+, and one S+1.27- atom.
DOI: 10.17188/1208099
title: Materials Data on Cu2Ag2O3 by Materials Project

description: Ag2Cu2O3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.11 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.01 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OCu2Ag2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Cu2+ atoms to form distorted OCu4 tetrahedra that share corners with eight OCu4 tetrahedra and edges with two equivalent OCu2Ag2 tetrahedra.
DOI: 10.17188/1208100
title: Materials Data on Ca3Sn13Rh4 by Materials Project

description: Ca3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Ca–Rh bond lengths are 3.48 Å. There are four shorter (3.45 Å) and eight longer (3.47 Å) Ca–Sn bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Ca, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 3.35 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1208101
title: Materials Data on NbGaCo2 by Materials Project

description: NbCo2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to eight equivalent Co and six equivalent Ga atoms. All Nb–Co bond lengths are 2.59 Å. All Nb–Ga bond lengths are 2.99 Å. Co is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Ga atoms. All Co–Ga bond lengths are 2.59 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Nb and eight equivalent Co atoms.
DOI: 10.17188/1208102
title: Materials Data on Na2PtC2 by Materials Project

description: Na2PtC2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to three equivalent Pt2- and three equivalent C atoms. All Na–Pt bond lengths are 2.99 Å. All Na–C bond lengths are 2.69 Å. Pt2- is bonded in a distorted body-centered cubic geometry to six equivalent Na1+ and two equivalent C atoms. Both Pt–C bond lengths are 1.98 Å. C is bonded in a linear geometry to three equivalent Na1+, one Pt2-, and one C atom. The C–C bond length is 1.27 Å.
DOI: 10.17188/1208103
title: Materials Data on Cu2NiSn by Materials Project

description: NiCu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms. All Ni–Cu bond lengths are 2.62 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.62 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1208104
title: Materials Data on SbPdSe by Materials Project

description: PdSbSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent Sb2- and three equivalent Se2- atoms to form PdSb3Se3 octahedra that share corners with twelve equivalent PdSb3Se3 octahedra, corners with three equivalent SbPd3Se tetrahedra, and corners with three equivalent SeSbPd3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Pd–Sb bond lengths are 2.69 Å. All Pd–Se bond lengths are 2.66 Å. Sb2- is bonded to three equivalent Pd4+ and one Se2- atom to form distorted SbPd3Se tetrahedra that share corners with three equivalent PdSb3Se3 octahedra, corners with six equivalent SbPd3Se tetrahedra, and corners with nine equivalent SeSbPd3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Sb–Se bond length is 2.69 Å. Se2- is bonded to three equivalent Pd4+ and one Sb2- atom to form SeSbPd3 tetrahedra that share corners with three equivalent PdSb3Se3 octahedra, corners with six equivalent SeSbPd3 tetrahedra, and corners with nine equivalent SbPd3Se tetrahedra. The corner-sharing octahedral tilt angles are 79°.
DOI: 10.17188/1208105
title: Materials Data on MgAu by Materials Project

description: AuMg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mg–Au bond lengths are 2.86 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1208106
title: Materials Data on Sr(AsPd)2 by Materials Project

description: SrPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent As3- atoms to form SrAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent SrAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent SrAs8 hexagonal bipyramids. All Sr–As bond lengths are 3.39 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent SrAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent SrAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.58 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.58 Å.
DOI: 10.17188/1208107
title: Materials Data on Nd(CuO2)2 by Materials Project

description: Nd(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Nd–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Nd3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONd2Cu2 tetrahedra.
DOI: 10.17188/1208108
title: Materials Data on UAsS by Materials Project

description: UAsS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U5+ is bonded in a 5-coordinate geometry to four equivalent As3- and five equivalent S2- atoms. All U–As bond lengths are 3.06 Å. There are four shorter (2.79 Å) and one longer (2.80 Å) U–S bond lengths. As3- is bonded to four equivalent U5+ and four equivalent As3- atoms to form distorted AsU4As4 hexagonal bipyramids that share corners with four equivalent AsU4As4 hexagonal bipyramids, corners with twelve equivalent SU5 square pyramids, edges with four equivalent AsU4As4 hexagonal bipyramids, edges with four equivalent SU5 square pyramids, and faces with four equivalent AsU4As4 hexagonal bipyramids. All As–As bond lengths are 2.73 Å. S2- is bonded to five equivalent U5+ atoms to form distorted SU5 square pyramids that share corners with twelve equivalent AsU4As4 hexagonal bipyramids, corners with four equivalent SU5 square pyramids, edges with four equivalent AsU4As4 hexagonal bipyramids, and edges with eight equivalent SU5 square pyramids.
DOI: 10.17188/1208109
title: Materials Data on BaAlF5 by Materials Project

description: BaAlF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.25 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Al–F bond distances ranging from 1.79–1.91 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.
DOI: 10.17188/1208110
title: Materials Data on K2TbF6 by Materials Project

description: K2TbF6 crystallizes in the monoclinic C2/c 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 2.70–3.32 Å. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.26–2.34 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Tb4+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Tb4+ atom.
DOI: 10.17188/1208113
title: Materials Data on Nd2S3 by Materials Project

description: Nd2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted edge-sharing NdS7 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.83–3.03 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.12 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5 square pyramids. In the third S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5 trigonal bipyramids.
DOI: 10.17188/1208114
title: Materials Data on YB2Ru3 by Materials Project

description: YRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to two equivalent Y, twelve equivalent Ru, and six equivalent B atoms. Both Y–Y bond lengths are 3.04 Å. All Y–Ru bond lengths are 3.15 Å. All Y–B bond lengths are 3.18 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Y and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ru atoms.
DOI: 10.17188/1208115
title: Materials Data on Nd2Fe17N3 by Materials Project

description: Nd2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.14 Å) and three longer (3.37 Å) Nd–Fe bond lengths. All Nd–N bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.74 Å. In the second Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four equivalent FeNd2Fe10 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, faces with four equivalent FeNd2Fe10 cuboctahedra, and faces with four equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.46 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with two equivalent FeNd2Fe10 cuboctahedra, corners with four equivalent NNd2Fe4 octahedra, and faces with four equivalent FeNd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.