cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271085
title: Materials Data on Au2Se3O10 by Materials Project

description: Au2Se3O10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Au2Se3O10 sheets oriented in the (0, 0, 1) direction. Au5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.76 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au5+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se+3.33+ atom.
DOI: 10.17188/1271086
title: Materials Data on ErCuS2 by Materials Project

description: ErCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent ErS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with six equivalent ErS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–66°. There are a spread of Cu–S bond distances ranging from 2.28–2.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Er3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Er3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SEr3Cu3 octahedra.
DOI: 10.17188/1271088
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271089
title: Materials Data on Hg3(SBr)2 by Materials Project

description: Hg3(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2- and three Br1- atoms to form distorted HgS2Br3 trigonal bipyramids that share corners with three HgS2Br4 octahedra, a cornercorner with one HgS2Br3 trigonal bipyramid, edges with three HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 58–65°. There are one shorter (2.48 Å) and one longer (2.49 Å) Hg–S bond lengths. There are one shorter (2.83 Å) and two longer (3.30 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with four HgS2Br4 octahedra, edges with two equivalent HgS2Br3 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.26 Å) and two longer (3.44 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Br bond distances ranging from 3.08–3.51 Å. In the fourth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with two equivalent HgS2Br4 octahedra, edges with two equivalent HgS2Br3 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.13–3.54 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form HgS2Br4 octahedra that share corners with eight HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with four HgS2Br4 octahedra, and edges with two equivalent HgS2Br3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–66°. Both Hg–S bond lengths are 2.44 Å. There are two shorter (3.32 Å) and two longer (3.36 Å) Hg–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg2+ atoms.
DOI: 10.17188/1271090
title: Materials Data on Na2YC(OF)3 by Materials Project

description: Na2Y(CO3)F3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.31 Å) and one longer (2.50 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.22–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted edge-sharing NaO4F2 octahedra. There are a spread of Na–O bond distances ranging from 2.27–2.66 Å. There are one shorter (2.33 Å) and one longer (2.46 Å) Na–F bond lengths. Y3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.51 Å. There are a spread of Y–F bond distances ranging from 2.32–2.40 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Y2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Y2 tetrahedra.
DOI: 10.17188/1271092
title: Materials Data on BaTaF7 by Materials Project

description: BaTaF7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.78 Å) and two longer (2.88 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a cuboctahedral geometry to twelve F1- atoms. There are six shorter (2.83 Å) and six longer (2.92 Å) Ba–F bond lengths. Ta5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There is four shorter (1.95 Å) and three longer (2.03 Å) Ta–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom.
DOI: 10.17188/1271093
title: Materials Data on H9C3S2BrN2 by Materials Project

description: C3H9(NS)2Br crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and one C3H9(NS)2 cluster. In the C3H9(NS)2 cluster, there are three inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C+0.67+ site, C+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. In the third C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.68 Å) N–S bond length. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.66 Å) N–S bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one C+0.67+ and two N3- atoms. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to two C+0.67+ and two N3- atoms.
DOI: 10.17188/1271094
title: Materials Data on Ag5P(S2Cl)2 by Materials Project

description: Ag5PS4Cl2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Cl1- atoms. There are a spread of Ag–S bond distances ranging from 2.54–3.01 Å. There are one shorter (2.62 Å) and one longer (3.07 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded to two equivalent S2- and two equivalent Cl1- atoms to form AgS2Cl2 tetrahedra that share corners with two equivalent PS4 tetrahedra. Both Ag–S bond lengths are 2.56 Å. Both Ag–Cl bond lengths are 2.66 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent AgS2Cl2 tetrahedra. There are two shorter (2.08 Å) and two longer (2.09 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Ag1+ and one P5+ atom. Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.
DOI: 10.17188/1271096
title: Materials Data on Ca(GaO2)2 by Materials Project

description: CaGa2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.66 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms.
DOI: 10.17188/1271097
title: Materials Data on CsUGa(PO5)2 by Materials Project

description: CsUGa(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.55 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.55 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one U6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom.
DOI: 10.17188/1271098
title: Materials Data on La8Ru4O21 by Materials Project

description: La8Ru4O21 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.88 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.94 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ru–O bond distances ranging from 1.95–2.06 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.98 Å) and three longer (2.01 Å) Ru–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and one Ru+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ru+4.50+ atoms. In the fifth O2- site, O2- is bonded to three La3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru tetrahedra.
DOI: 10.17188/1271099
title: Materials Data on Fe2(SO4)3 (SG:148) 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: 10.17188/1271100
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271101
title: Materials Data on NbBi(TeO4)2 by Materials Project

description: BiNbTe2O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of Nb–O bond distances ranging from 1.83–2.31 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.77 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.29 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Bi3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Bi3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1271102
title: Materials Data on InSb2S4Br 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: 10.17188/1271103
title: Materials Data on NaLa(CO3)2 by Materials Project

description: NaLa(CO3)2 crystallizes in the orthorhombic Pmc2_1 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 2.36–2.61 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.68 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent La3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one La3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent La3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom.
DOI: 10.17188/1271104
title: Materials Data on V3P4O15 (SG:62) 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