cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207226
title: Materials Data on SrAl2O4 by Materials Project

description: SrAl2O4 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.74 Å. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1207228
title: Materials Data on Tb(SiRu)2 by Materials Project

description: TbRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Tb–Si bond lengths are 3.22 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.38 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Tb3+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1207229
title: Materials Data on NiSbS by Materials Project

description: NiSbS is Hausmannite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted NiSb3S3 octahedra that share corners with twelve equivalent NiSb3S3 octahedra, corners with three equivalent SbNi3S trigonal pyramids, and corners with three equivalent SNi3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Ni–Sb bond lengths are 2.56 Å. All Ni–S bond lengths are 2.37 Å. Sb1- is bonded to three equivalent Ni3+ and one S2- atom to form distorted SbNi3S trigonal pyramids that share corners with three equivalent NiSb3S3 octahedra, corners with six equivalent SbNi3S trigonal pyramids, and corners with nine equivalent SNi3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–S bond length is 2.57 Å. S2- is bonded to three equivalent Ni3+ and one Sb1- atom to form distorted SNi3Sb trigonal pyramids that share corners with three equivalent NiSb3S3 octahedra, corners with six equivalent SNi3Sb trigonal pyramids, and corners with nine equivalent SbNi3S trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1207230
title: Materials Data on LiNdS2 by Materials Project

description: LiNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NdS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.84 Å) Li–S bond lengths. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NdS6 octahedra, edges with four equivalent NdS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.83 Å) Nd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and one longer (2.83 Å) S–Nd bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SLi3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and one longer (2.84 Å) S–Li bond lengths.
DOI: 10.17188/1207231
title: Materials Data on P2O3 by Materials Project

description: P2O3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two tetraphosphorus hexaoxide molecules. there are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.67 Å) P–O bond length. In the second P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.67 Å. In the third P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P3+ atoms.
DOI: 10.17188/1207232
title: Materials Data on Er2Fe14B by Materials Project

description: Er2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.19 Å. In the second Er site, Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.02–3.35 Å. The Er–B bond length is 2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Er and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.63 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Er and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the third Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Er, seven Fe, and one B atom. The Fe–Fe bond length is 2.53 Å. The Fe–B bond length is 2.05 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Er, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.06 Å. In the sixth Fe site, Fe is bonded to four Er and eight Fe atoms to form a mixture of distorted face and corner-sharing FeEr4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er and six Fe atoms.
DOI: 10.17188/1207233
title: Materials Data on MgTaN2 by Materials Project

description: MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent MgN6 octahedra, edges with four equivalent MgN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.16 Å) and two longer (2.20 Å) Mg–N bond lengths. Ta4+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent MgN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent MgN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.16 Å) and two longer (2.24 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and three equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to three equivalent Mg2+ and three equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1207248
title: Materials Data on Sr(CeSe2)2 by Materials Project

description: Sr(CeSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent Se2- atoms to form distorted SrSe8 hexagonal bipyramids that share corners with eight equivalent CeSe8 hexagonal bipyramids, edges with four equivalent SrSe8 hexagonal bipyramids, and faces with eight equivalent CeSe8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.27 Å) Sr–Se bond lengths. Ce3+ is bonded to eight equivalent Se2- atoms to form distorted CeSe8 hexagonal bipyramids that share corners with four equivalent SrSe8 hexagonal bipyramids, corners with four equivalent CeSe8 hexagonal bipyramids, edges with four equivalent CeSe8 hexagonal bipyramids, faces with four equivalent SrSe8 hexagonal bipyramids, and faces with four equivalent CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.23 Å. Se2- is bonded to two equivalent Sr2+ and four equivalent Ce3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeSr2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.
DOI: 10.17188/1207249
title: Materials Data on KCuF3 by Materials Project

description: KCuF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. All K–F bond lengths are 2.88 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.98–2.10 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1207250
title: Materials Data on Nd2CdSe4 by Materials Project

description: Nd2CdSe4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.93–3.35 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.83 Å) and four longer (3.41 Å) Cd–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1207251
title: Materials Data on Ho3(CuGe)4 by Materials Project

description: Ho3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (2.99 Å) and two longer (3.06 Å) Ho–Cu bond lengths. There are two shorter (2.98 Å) and four longer (3.04 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded to six Ge atoms to form distorted edge-sharing HoGe6 octahedra. There are four shorter (2.93 Å) and two longer (3.01 Å) Ho–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Ho, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.48–2.60 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Ho and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1207252
title: Materials Data on Sr4Ru2O9 by Materials Project

description: Sr4Ru2O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.01 Å. In the second 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 2.50–2.92 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 2.49–2.89 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There is three shorter (1.92 Å) and three longer (2.06 Å) Ru–O bond length. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There is three shorter (1.88 Å) and three longer (2.11 Å) Ru–O bond length. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are three shorter (1.92 Å) and three longer (2.11 Å) Ru–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru5+ atoms to form distorted face-sharing OSr4Ru2 octahedra.
DOI: 10.17188/1207253
title: Materials Data on Mn2NiO4 by Materials Project

description: NiMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.01 Å) and two longer (2.07 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent NiO6 octahedra. There is two shorter (1.94 Å) and four longer (2.00 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.06 Å) and two longer (2.13 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom.
DOI: 10.17188/1207254
title: Materials Data on YbBRh3 by Materials Project

description: YbRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Rh atoms to form YbRh12 cuboctahedra that share corners with twelve equivalent YbRh12 cuboctahedra, faces with six equivalent YbRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Yb–Rh bond lengths are 2.95 Å. Rh is bonded to four equivalent Yb and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhYb4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.09 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent YbRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207255
title: Materials Data on Li2TiO3 by Materials Project

description: Li2TiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.11 Å) and two longer (2.14 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.
DOI: 10.17188/1207256
title: Materials Data on Al2CdO4 by Materials Project

description: CdAl2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent O2- atoms to form CdO4 tetrahedra that share corners with twelve equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Cd–O bond lengths are 2.14 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent CdO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.96 Å. O2- is bonded to one Cd2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cd tetrahedra.
DOI: 10.17188/1207257
title: Materials Data on Na(CoO2)3 by Materials Project

description: Na(CoO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.75–2.21 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with three equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–71°. There are a spread of Co–O bond distances ranging from 1.79–1.96 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.86–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Co+3.67+, and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded to one Na1+ and three Co+3.67+ atoms to form distorted corner-sharing ONaCo3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Co+3.67+ atoms to form distorted corner-sharing ONaCo3 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Co+3.67+, and one O2- atom.
DOI: 10.17188/1207258
title: Materials Data on Er2Sn2O7 by Materials Project

description: Er2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.49 Å) Er–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Sn–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Er3+ atoms to form OEr4 tetrahedra that share corners with sixteen OEr4 tetrahedra and edges with six equivalent OEr2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sn2 tetrahedra.
DOI: 10.17188/1207259
title: Materials Data on Mn2SnO4 by Materials Project

description: Mn2SnO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are two shorter (2.09 Å) and two longer (2.15 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent SnO6 octahedra. There are four shorter (2.19 Å) and two longer (2.27 Å) Mn–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.15 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to three Mn2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OMn3Sn trigonal pyramids.