cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679427
title: Materials Data on Na5Y2(SiO4)6 by Materials Project

description: Na5Y2(Si3O11)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two oxygen molecules and one Na5Y2(Si3O11)2 framework. In the Na5Y2(Si3O11)2 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.75 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.81 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.25–2.34 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Y, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Y, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fifth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Y, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the eighth O site, O is bonded to two Na, one Y, and one Si atom to form distorted corner-sharing ONa2YSi tetrahedra. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Y, and one Si atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms.
DOI: 10.17188/1679428
title: Materials Data on SiNi6Ge by Materials Project

description: Ni6GeSi is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with eight equivalent SiNi12 cuboctahedra, edges with sixteen equivalent NiSi2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Ge bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Si atoms to form NiSi4Ni8 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen equivalent NiSi2Ni8Ge2 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. All Ni–Si bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Ge, and two equivalent Si atoms to form NiSi2Ni8Ge2 cuboctahedra that share corners with twelve equivalent NiSi2Ni8Ge2 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with four equivalent SiNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Ge bond lengths are 2.53 Å. Both Ni–Si bond lengths are 2.46 Å. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent SiNi12 cuboctahedra, edges with twenty-four NiSi4Ni8 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. Si is bonded to twelve Ni atoms to form SiNi12 cuboctahedra that share corners with four equivalent SiNi12 cuboctahedra, corners with eight equivalent GeNi12 cuboctahedra, edges with twenty-four NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with twelve NiSi4Ni8 cuboctahedra.
DOI: 10.17188/1679429
title: Materials Data on CePr3 by Materials Project

description: Pr3Ce is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Ce atoms to form PrCe4Pr8 cuboctahedra that share corners with twelve equivalent PrCe4Pr8 cuboctahedra, edges with eight equivalent CePr12 cuboctahedra, edges with sixteen PrCe4Pr8 cuboctahedra, faces with four equivalent CePr12 cuboctahedra, and faces with fourteen PrCe4Pr8 cuboctahedra. There are four shorter (3.75 Å) and four longer (3.77 Å) Pr–Pr bond lengths. All Pr–Ce bond lengths are 3.77 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Ce atoms to form PrCe4Pr8 cuboctahedra that share corners with four equivalent PrCe4Pr8 cuboctahedra, corners with eight equivalent CePr12 cuboctahedra, edges with twenty-four PrCe4Pr8 cuboctahedra, faces with six equivalent CePr12 cuboctahedra, and faces with twelve PrCe4Pr8 cuboctahedra. All Pr–Ce bond lengths are 3.75 Å. Ce is bonded to twelve Pr atoms to form CePr12 cuboctahedra that share corners with four equivalent CePr12 cuboctahedra, corners with eight equivalent PrCe4Pr8 cuboctahedra, edges with eight equivalent CePr12 cuboctahedra, edges with sixteen equivalent PrCe4Pr8 cuboctahedra, faces with four equivalent CePr12 cuboctahedra, and faces with fourteen PrCe4Pr8 cuboctahedra.
DOI: 10.17188/1679430
title: Materials Data on KCu2H3(SO5)2 by Materials Project

description: KCu2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.75–2.87 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four SO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.43 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cu2+, and one S6+ atom.
DOI: 10.17188/1679431
title: Materials Data on FeOF 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: 10.17188/1679432
title: Materials Data on LiYbO3 by Materials Project

description: LiYbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.85 Å. Yb is bonded to twelve equivalent O atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Yb–O bond lengths are 2.62 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Yb atoms.
DOI: 10.17188/1679433
title: Materials Data on Sr3Dy2(BO3)4 by Materials Project

description: Sr3Dy2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.02 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.54 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted corner-sharing DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.22–2.59 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one B3+ atom to form distorted corner-sharing OSr3B tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Dy3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Dy3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Dy3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Dy3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Dy3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Dy3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Dy3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Dy3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Dy3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Dy3+, and one B3+ atom.
DOI: 10.17188/1679434
title: Materials Data on Y2CuAu by Materials Project

description: Y2AuCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2AuCu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Au and one Cu atom. The Y–Au bond length is 2.76 Å. The Y–Cu bond length is 2.77 Å. Au is bonded in a linear geometry to two equivalent Y atoms. Cu is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1679435
title: Materials Data on As2O3 by Materials Project

description: As2O3 crystallizes in the orthorhombic Pcc2 space group. The structure is one-dimensional and consists of two As2O3 ribbons oriented in the (1, 0, 0) direction. As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.83–1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms.
DOI: 10.17188/1679436
title: Materials Data on VCl2O 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: 10.17188/1679438
title: Materials Data on Ba10Yb2Cu4O17 by Materials Project

description: Ba10Yb2Cu4O17 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.96 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.89 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.94 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.00 Å. In the fifth Ba2+ site, Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.41 Å. Yb3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.20 Å) and two longer (2.75 Å) Yb–O bond lengths. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.95 Å) and one longer (2.78 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Yb3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Yb3+ atoms to form corner-sharing OBa2Yb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1679439
title: Materials Data on EuTaNO2 by Materials Project

description: EuTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form EuN4O8 cuboctahedra that share corners with twelve equivalent EuN4O8 cuboctahedra, faces with six equivalent EuN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Eu–N bond lengths are 2.85 Å. All Eu–O bond lengths are 2.88 Å. Ta5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent EuN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.05 Å. All Ta–O bond lengths are 2.02 Å. N3- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ta5+ atoms. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1679440
title: Materials Data on KRb2TmCl6 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: 10.17188/1679441
title: Materials Data on Li(BH)6 by Materials Project

description: Li(BH)6 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Li(BH)6 clusters. Li is bonded in a distorted octahedral geometry to six H atoms. There are three shorter (2.09 Å) and three longer (2.24 Å) Li–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to one Li and one B atom. In the second H site, H is bonded in a water-like geometry to one Li and one B atom.
DOI: 10.17188/1679442
title: Materials Data on Ba3Al3P5 by Materials Project

description: Ba3Al3P5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.18–3.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are three shorter (3.21 Å) and three longer (3.67 Å) Ba–P bond lengths. In the third Ba2+ site, Ba2+ is bonded to six equivalent P3- atoms to form distorted BaP6 octahedra that share corners with twelve equivalent AlP4 tetrahedra and edges with three equivalent AlP4 tetrahedra. All Ba–P bond lengths are 3.19 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with two equivalent AlP4 tetrahedra, an edgeedge with one BaP6 octahedra, and edges with two equivalent AlP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.46 Å) Al–P bond lengths. In the second Al3+ site, Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with two equivalent BaP6 octahedra, corners with two AlP4 tetrahedra, and edges with two AlP4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–65°. There are a spread of Al–P bond distances ranging from 2.34–2.48 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to four Ba2+ and three Al3+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms.
DOI: 10.17188/1679443
title: Materials Data on CeMnIn by Materials Project

description: CeMnIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce is bonded to two equivalent Ce, six equivalent Mn, and six equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing CeCe2Mn6In6 cuboctahedra. Both Ce–Ce bond lengths are 3.33 Å. There are four shorter (3.29 Å) and two longer (3.30 Å) Ce–Mn bond lengths. There are two shorter (3.29 Å) and four longer (3.30 Å) Ce–In bond lengths. Mn is bonded in a 3-coordinate geometry to six equivalent Ce, two equivalent Mn, and three equivalent In atoms. Both Mn–Mn bond lengths are 3.33 Å. All Mn–In bond lengths are 2.84 Å. In is bonded in a 3-coordinate geometry to six equivalent Ce, three equivalent Mn, and two equivalent In atoms. Both In–In bond lengths are 3.33 Å.
DOI: 10.17188/1679444
title: Materials Data on YMnSn2 by Materials Project

description: YMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.10–3.35 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.05–3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.89 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (2.82 Å) and two longer (2.87 Å) Mn–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Y and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Y, two equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Y and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Y and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Y, three Mn, and one Sn atom. The Sn–Sn bond length is 2.91 Å.
DOI: 10.17188/1679447
title: Materials Data on SrEu2Fe2O7 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