cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726331
title: Materials Data on Al4CO 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: 10.17188/1726332
title: Materials Data on VH10S2(NO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1726333
title: Materials Data on Mn5Fe5Si6 by Materials Project

description: Mn5Fe5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with three equivalent FeSi5 trigonal bipyramids, corners with five equivalent MnSi5 trigonal bipyramids, and edges with six MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.61 Å. In the second Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with eight MnSi5 trigonal bipyramids, edges with two equivalent FeSi5 trigonal bipyramids, and edges with four equivalent MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.37–2.60 Å. In the third Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with eight MnSi5 trigonal bipyramids, edges with two equivalent FeSi5 trigonal bipyramids, and edges with four equivalent MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.39–2.61 Å. There are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.37–2.40 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with two equivalent FeSi5 trigonal bipyramids, corners with six equivalent MnSi5 trigonal bipyramids, and edges with six MnSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.57 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Fe+2.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Fe+2.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to three Mn2+ and six Fe+2.80+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Mn2+ and four equivalent Fe+2.80+ atoms.
DOI: 10.17188/1726335
title: Materials Data on Nd(Ga3Co)3 by Materials Project

description: NdCo3Ga9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.09–3.54 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to one Co and seven Ga atoms. The Co–Co bond length is 2.75 Å. There are a spread of Co–Ga bond distances ranging from 2.34–2.63 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to two equivalent Co and seven Ga atoms. Both Co–Co bond lengths are 2.70 Å. There are a spread of Co–Ga bond distances ranging from 2.32–2.58 Å. In the third Co site, Co is bonded in a 11-coordinate geometry to three Co and eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.55–2.91 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.93 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Co and seven Ga atoms. There are two shorter (2.61 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, two Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Nd, two equivalent Co, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.80 Å. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Nd, two equivalent Co, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.75 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to five Co and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.94–3.06 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, three Co, and four Ga atoms. There are one shorter (2.49 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Nd, two equivalent Co, and four Ga atoms. The Ga–Ga bond length is 2.57 Å. In the ninth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Co, and six Ga atoms. In the tenth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Nd, three Co, and six Ga atoms.
DOI: 10.17188/1726336
title: Materials Data on Li2Mn3F8 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: 10.17188/1726337
title: Materials Data on Ba5Cr3O12F by Materials Project

description: Ba5Cr3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.75–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- and one F1- atom to form distorted BaO6F pentagonal bipyramids that share corners with six equivalent BaO6F pentagonal bipyramids, corners with four equivalent CrO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.71–2.94 Å. The Ba–F bond length is 2.62 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent BaO6F pentagonal bipyramids and an edgeedge with one BaO6F pentagonal bipyramid. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.
DOI: 10.17188/1726338
title: Materials Data on Tl3SnI5 by Materials Project

description: Tl3SnI5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–4.01 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–3.92 Å. In the third Tl1+ site, Tl1+ is bonded to seven I1- atoms to form distorted TlI7 pentagonal bipyramids that share corners with five equivalent SnI5 square pyramids, edges with two equivalent TlI7 pentagonal bipyramids, and an edgeedge with one SnI5 square pyramid. There are a spread of Tl–I bond distances ranging from 3.54–3.79 Å. Sn2+ is bonded to five I1- atoms to form distorted SnI5 square pyramids that share corners with five equivalent TlI7 pentagonal bipyramids and an edgeedge with one TlI7 pentagonal bipyramid. There are a spread of Sn–I bond distances ranging from 3.07–3.33 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to four Tl1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing ITl4Sn square pyramids. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Sn2+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Sn2+ atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Sn2+ atom. In the fifth I1- site, I1- is bonded to four Tl1+ and one Sn2+ atom to form a mixture of edge and corner-sharing ITl4Sn square pyramids.
DOI: 10.17188/1726339
title: Materials Data on Er12In3Fe2 by Materials Project

description: Er12Fe2In3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent In atoms. Both Er–Fe bond lengths are 2.82 Å. Both Er–In bond lengths are 3.43 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to one Fe and three In atoms. The Er–Fe bond length is 2.93 Å. There are a spread of Er–In bond distances ranging from 3.09–3.72 Å. Fe is bonded in a 9-coordinate geometry to eight Er and one Fe atom. The Fe–Fe bond length is 2.18 Å. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the second In site, In is bonded to twelve Er atoms to form a mixture of distorted face and corner-sharing InEr12 cuboctahedra.
DOI: 10.17188/1726340
title: Materials Data on K2FeSn(PO4)3 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: 10.17188/1726341
title: Materials Data on Ba2V3HO9 by Materials Project

description: Ba2V3HO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.13 Å. There are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are four shorter (2.03 Å) and two longer (2.12 Å) V–O bond lengths. In the second V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. In the third V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+4.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V+4.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent V+4.33+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V+4.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V+4.33+ atom.
DOI: 10.17188/1726343
title: Materials Data on KBaN3 by Materials Project

description: KBaN3 is Corundum-derived structured and crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N1- atoms to form KN6 octahedra that share corners with six BaN6 octahedra, edges with two equivalent BaN6 octahedra, and edges with four equivalent KN6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (3.16 Å) and four longer (3.17 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded to six N1- atoms to form KN6 octahedra that share corners with two equivalent BaN6 octahedra, edges with two equivalent KN6 octahedra, and edges with six BaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.72 Å) and two longer (3.21 Å) K–N bond lengths. In the third K1+ site, K1+ is bonded to six N1- atoms to form KN6 octahedra that share corners with two equivalent KN6 octahedra, corners with two equivalent BaN6 octahedra, edges with three KN6 octahedra, and edges with four BaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of K–N bond distances ranging from 2.73–3.06 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with two equivalent KN6 octahedra, edges with two equivalent BaN6 octahedra, and edges with six KN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.68 Å) and two longer (2.82 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with six KN6 octahedra, edges with two equivalent KN6 octahedra, and edges with four equivalent BaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.76 Å) and two longer (2.77 Å) Ba–N bond lengths. In the third Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with two equivalent KN6 octahedra, corners with two equivalent BaN6 octahedra, edges with three BaN6 octahedra, and edges with four KN6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ba–N bond distances ranging from 2.67–2.86 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a square co-planar geometry to three K1+ and one Ba2+ atom. In the second N1- site, N1- is bonded in a square co-planar geometry to one K1+ and three Ba2+ atoms. In the third N1- site, N1- is bonded in a rectangular see-saw-like geometry to two K1+ and two Ba2+ atoms. In the fourth N1- site, N1- is bonded in a distorted see-saw-like geometry to two K1+ and two Ba2+ atoms.
DOI: 10.17188/1726344
title: Materials Data on La2FeAs2O by Materials Project

description: La2FeAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2FeAs2O ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a distorted linear geometry to one As3- and one O2- atom. The La–As bond length is 3.06 Å. The La–O bond length is 2.11 Å. Fe2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Fe–As bond lengths are 2.37 Å. As3- is bonded in a linear geometry to one La3+ and one Fe2+ atom. O2- is bonded in a linear geometry to two equivalent La3+ atoms.
DOI: 10.17188/1726345
title: Materials Data on K3(Fe11O17)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1726346
title: Materials Data on Zr3(MnGa3)2 by Materials Project

description: Zr3(MnGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to two equivalent Mn and nine Ga atoms. Both Zr–Mn bond lengths are 3.01 Å. There are a spread of Zr–Ga bond distances ranging from 2.82–3.02 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Mn and seven Ga atoms. All Zr–Mn bond lengths are 3.08 Å. There are a spread of Zr–Ga bond distances ranging from 2.72–2.96 Å. Mn is bonded to four Zr, two equivalent Mn, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing MnZr4Mn2Ga6 cuboctahedra. Both Mn–Mn bond lengths are 2.70 Å. There are a spread of Mn–Ga bond distances ranging from 2.51–2.77 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Zr, four equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Zr and four equivalent Mn atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are one shorter (2.59 Å) and one longer (2.81 Å) Ga–Ga bond lengths.
DOI: 10.17188/1726347
title: Materials Data on Ce5Ge4 by Materials Project

description: Ce5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ce–Ge bond distances ranging from 2.96–3.12 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.05–3.66 Å. In the third Ce site, Ce is bonded to six Ge atoms to form corner-sharing CeGe6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Ce–Ge bond distances ranging from 3.07–3.20 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ce and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Ce and one Ge atom.
DOI: 10.17188/1726348
title: Materials Data on Sm5Pb3 by Materials Project

description: Sm5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Sm–Pb bond lengths are 3.32 Å. In the second Sm site, Sm is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Sm–Pb bond distances ranging from 3.19–3.69 Å. Pb is bonded in a 9-coordinate geometry to nine Sm atoms.
DOI: 10.17188/1726349
title: Materials Data on GdAu2 by Materials Project

description: GdAu2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a distorted q6 geometry to ten equivalent Au atoms. There are two shorter (3.06 Å) and eight longer (3.08 Å) Gd–Au bond lengths. Au is bonded in a 10-coordinate geometry to five equivalent Gd atoms.
DOI: 10.17188/1726350
title: Materials Data on Tb3AlFeS7 by Materials Project

description: Tb3FeAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.76–3.26 Å. Fe2+ is bonded to six equivalent S2- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.50 Å) and three longer (2.57 Å) Fe–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Tb3+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1726351
title: Materials Data on Al2S3 by Materials Project

description: Al2S3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.19–2.32 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.19–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms.
DOI: 10.17188/1726352
title: Materials Data on Ru(NO2)6 by Materials Project

description: (RuN4O11)2N2(NO)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two nitroxyl molecules, and two RuN4O11 clusters. In each RuN4O11 cluster, Ru4+ is bonded in a distorted see-saw-like geometry to one N+3.33+ and three O2- atoms. The Ru–N bond length is 1.70 Å. There are a spread of Ru–O bond distances ranging from 1.74–2.09 Å. There are four inequivalent N+3.33+ sites. In the first N+3.33+ site, N+3.33+ is bonded in a single-bond geometry to one Ru4+ atom. In the second N+3.33+ site, N+3.33+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.26 Å) N–O bond length. In the third N+3.33+ site, N+3.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.35 Å. In the fourth N+3.33+ site, N+3.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.36 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ru4+ and one O2- atom. The O–O bond length is 2.67 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two O2- atoms. The O–O bond length is 2.85 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N+3.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+3.33+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+3.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+3.33+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru4+ and one N+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N+3.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru4+ and one N+3.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N+3.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.33+ atom.
DOI: 10.17188/1726353
title: Materials Data on Li2VO2F 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