cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193425
title: Materials Data on Sr2ErMoO6 by Materials Project

description: Sr2ErMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.90 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Er–O bond distances ranging from 2.21–2.27 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are two shorter (1.96 Å) and four longer (2.04 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Er3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Mo5+ atom.
DOI: 10.17188/1193426
title: Materials Data on LaMnSbO by Materials Project

description: LaMnSbO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent O2- atoms. All La–Sb bond lengths are 3.61 Å. All La–O bond lengths are 2.43 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.84 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Mn2+ atoms. O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1193427
title: Materials Data on BaEr2CoO5 by Materials Project

description: BaEr2CoO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.90 Å) and eight longer (2.98 Å) Ba–O bond lengths. Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.42 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.88 Å) and four longer (2.24 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Er3+, and one Co2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Er3+, and two equivalent Co2+ atoms to form distorted corner-sharing OBa2Er2Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193428
title: Materials Data on SrMoO3 by Materials Project

description: SrMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Sr–O bond lengths are 2.89 Å. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Mo4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1193429
title: Materials Data on Co3O4 by Materials Project

description: Co3O4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Co–O bond lengths are 1.96 Å. O2- is bonded to four Co+2.67+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids.
DOI: 10.17188/1193430
title: Materials Data on NiSO4 by Materials Project

description: NiSO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one S6+ atom.
DOI: 10.17188/1193431
title: Materials Data on TeF6 by Materials Project

description: TeF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TeF6 clusters. Te6+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1193432
title: Materials Data on Mn(FeO2)2 by Materials Project

description: MnFe2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–O bond lengths are 2.09 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. O2- is bonded to one Mn2+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 trigonal pyramids.
DOI: 10.17188/1193433
title: Materials Data on Mn2ZnO4 by Materials Project

description: ZnMn2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.30 Å) Mn–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Zn–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Mn3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids.
DOI: 10.17188/1193449
title: Materials Data on BaYb2NiO5 by Materials Project

description: Yb2BaNiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.85 Å) and two longer (2.86 Å) Ba–O bond lengths. Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.44 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.90 Å) and four longer (1.96 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Yb3+, and one Ni2+ atom.
DOI: 10.17188/1193450
title: Materials Data on Na3Mo(OF)3 by Materials Project

description: Na3MoO3F3 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted NaO3F3 pentagonal pyramids that share corners with three equivalent MoO3F3 octahedra, corners with six equivalent NaO3F3 pentagonal pyramids, edges with three equivalent NaO3F3 octahedra, and a faceface with one MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 58°. All Na–O bond lengths are 2.39 Å. All Na–F bond lengths are 2.38 Å. In the second Na1+ site, Na1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form NaO3F3 octahedra that share corners with six equivalent MoO3F3 octahedra, corners with three equivalent NaO3F3 pentagonal pyramids, edges with three equivalent NaO3F3 pentagonal pyramids, and a faceface with one NaO3F3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–39°. All Na–O bond lengths are 2.48 Å. All Na–F bond lengths are 2.29 Å. In the third Na1+ site, Na1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted NaO3F3 pentagonal pyramids that share corners with three equivalent NaO3F3 octahedra, corners with six equivalent NaO3F3 pentagonal pyramids, edges with three equivalent MoO3F3 octahedra, and a faceface with one NaO3F3 octahedra. The corner-sharing octahedral tilt angles are 72°. All Na–O bond lengths are 2.52 Å. All Na–F bond lengths are 2.29 Å. Mo6+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted MoO3F3 octahedra that share corners with six equivalent NaO3F3 octahedra, corners with three equivalent NaO3F3 pentagonal pyramids, edges with three equivalent NaO3F3 pentagonal pyramids, and a faceface with one NaO3F3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–39°. All Mo–O bond lengths are 1.79 Å. All Mo–F bond lengths are 2.16 Å. O2- is bonded in a 4-coordinate geometry to three Na1+ and one Mo6+ atom. F1- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing FNa3Mo trigonal pyramids.
DOI: 10.17188/1193451
title: Materials Data on DyCrO4 by Materials Project

description: DyCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.44 Å) Dy–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one Cr5+ atom.
DOI: 10.17188/1193452
title: Materials Data on NdMnSbO by Materials Project

description: NdMnSbO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent O2- atoms. All Nd–Sb bond lengths are 3.57 Å. All Nd–O bond lengths are 2.39 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.83 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Mn2+ atoms. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1193453
title: Materials Data on BaTm2NiO5 by Materials Project

description: Tm2BaNiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.87 Å) and eight longer (2.95 Å) Ba–O bond lengths. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.40 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.20 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Tm2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Tm3+, and one Ni2+ atom.
DOI: 10.17188/1193454
title: Materials Data on Sr2CdWO6 by Materials Project

description: Sr2CdWO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.60 Å) and four longer (2.91 Å) Sr–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. All W–O bond lengths are 1.95 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are two shorter (2.26 Å) and four longer (2.30 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one W6+, and one Cd2+ atom to form distorted OSr2CdW tetrahedra that share corners with four equivalent OSr4CdW octahedra, corners with ten equivalent OSr2CdW tetrahedra, edges with four equivalent OSr4CdW octahedra, and an edgeedge with one OSr2CdW tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Cd2+ atom to form distorted OSr4CdW octahedra that share corners with six equivalent OSr4CdW octahedra, corners with eight equivalent OSr2CdW tetrahedra, edges with four equivalent OSr4CdW octahedra, and edges with eight equivalent OSr2CdW tetrahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1193455
title: Materials Data on Co2GeO4 by Materials Project

description: Co2GeO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 2.10 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.80 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Co2+ and one Ge4+ atom.
DOI: 10.17188/1193456
title: Materials Data on SnS by Materials Project

description: SnS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sn2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–S bond lengths are 2.93 Å. S2- is bonded to six equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SSn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193457
title: Materials Data on K3V3O8 by Materials Project

description: K3V(VO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent VO6 octahedra. There are six shorter (3.06 Å) and six longer (3.34 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.13 Å. There are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All V–O bond lengths are 2.05 Å. In the second V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent VO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two V+4.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and one V+4.33+ atom.
DOI: 10.17188/1193458
title: Materials Data on Na4CoO3 by Materials Project

description: Na4CoO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.29–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.31 Å. Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 44–57°. In the second O2- site, O2- is bonded to five Na1+ and one Co2+ atom to form a mixture of edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 44–61°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co2+ atom.
DOI: 10.17188/1193459
title: Materials Data on BaNd2NiO5 by Materials Project

description: Nd2BaNiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.99 Å) and eight longer (3.01 Å) Ba–O bond lengths. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.51 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.24 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, three equivalent Nd3+, and one Ni2+ atom to form a mixture of distorted corner, edge, and face-sharing OBa2Nd3Ni octahedra. The corner-sharing octahedra tilt angles range from 0–69°.
DOI: 10.17188/1193460
title: Materials Data on Ba2SrWO6 by Materials Project

description: Ba2SrWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.84 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are four shorter (2.46 Å) and two longer (2.47 Å) Sr–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. All W–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Sr2+, and one W6+ atom.
DOI: 10.17188/1193461
title: Materials Data on Na2NiO2 by Materials Project

description: Na2NiO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.33 Å) and three longer (2.55 Å) Na–O bond lengths. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ni2+ atoms to form a mixture of corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 54°.
DOI: 10.17188/1193462
title: Materials Data on Si(NiO2)2 by Materials Project

description: Ni2SiO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.08 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with twelve equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Ni2+ and one Si4+ atom.