cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272744
title: Materials Data on RbN3 by Materials Project

description: RbN3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent N+0.33- atoms. All Rb–N bond lengths are 3.18 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one N+0.33- atom.
DOI: 10.17188/1272745
title: Materials Data on Ba6Ge5N2 by Materials Project

description: Ba6Ge5N2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.36–3.68 Å. In the second Ba site, Ba is bonded in a distorted single-bond geometry to six Ge and one N atom. There are a spread of Ba–Ge bond distances ranging from 3.48–3.63 Å. The Ba–N bond length is 2.64 Å. In the third Ba site, Ba is bonded in a distorted L-shaped geometry to four Ge and two equivalent N atoms. There are a spread of Ba–Ge bond distances ranging from 3.56–3.75 Å. Both Ba–N bond lengths are 2.93 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to two equivalent Ge and four equivalent N atoms. Both Ba–Ge bond lengths are 3.92 Å. All Ba–N bond lengths are 2.95 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a distorted water-like geometry to one Ba and two equivalent N atoms. Both Ge–N bond lengths are 1.91 Å. N is bonded to five Ba and one Ge atom to form a mixture of distorted face, edge, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1272746
title: Materials Data on Ce2SeO2 by Materials Project

description: Ce2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.08 Å. There are one shorter (2.37 Å) and three longer (2.38 Å) Ce–O bond lengths. Se2- is bonded to six equivalent Ce3+ atoms to form distorted SeCe6 octahedra that share corners with twelve equivalent OCe4 tetrahedra, edges with six equivalent SeCe6 octahedra, and edges with six equivalent OCe4 tetrahedra. O2- is bonded to four equivalent Ce3+ atoms to form OCe4 tetrahedra that share corners with six equivalent SeCe6 octahedra, corners with six equivalent OCe4 tetrahedra, edges with three equivalent SeCe6 octahedra, and edges with three equivalent OCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°.
DOI: 10.17188/1272747
title: Materials Data on NaN3 by Materials Project

description: NaN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N+0.33- atoms to form edge-sharing NaN6 octahedra. There are two shorter (2.51 Å) and four longer (2.55 Å) Na–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.
DOI: 10.17188/1272748
title: Materials Data on Fe(SbO2)2 (SG:14) 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: 10.17188/1272749
title: Materials Data on TlPdF3 by Materials Project

description: PdTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Pd–F bond lengths are 2.18 Å. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent PdF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.04–3.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Pd2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Pd2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Pd2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1272750
title: Materials Data on YbBrO by Materials Project

description: YbOBr crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one YbOBr sheet oriented in the (0, 0, 1) direction. Yb3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Yb–O bond lengths are 2.27 Å. All Yb–Br bond lengths are 3.11 Å. O2- is bonded to four equivalent Yb3+ atoms to form a mixture of corner and edge-sharing OYb4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Yb3+ atoms.
DOI: 10.17188/1272751
title: Materials Data on CoH3(CN)6 by Materials Project

description: Co(H(CN)2)3 crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one cobalt molecule and three H(CN)2 clusters. In each H(CN)2 cluster, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one C+2.33+ and one H1+ atom. The N–H bond length is 1.27 Å. H1+ is bonded in a linear geometry to two equivalent N3- atoms.
DOI: 10.17188/1272752
title: Materials Data on KBe2BO3F2 by Materials Project

description: KBe2BO3F2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All K–F bond lengths are 2.81 Å. Be2+ is bonded to three equivalent O2- and one F1- atom to form corner-sharing BeO3F tetrahedra. All Be–O bond lengths are 1.65 Å. The Be–F bond length is 1.54 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Be2+ atom.
DOI: 10.17188/1272753
title: Materials Data on Nb2P2O9 by Materials Project

description: Nb2P2O9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Nb4+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share a cornercorner with one NbO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, edges with two equivalent NbO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.25 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO7 pentagonal bipyramids and an edgeedge with one NbO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Nb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Nb4+ and one P5+ atom.
DOI: 10.17188/1272754
title: Materials Data on Ta2TiO6 by Materials Project

description: TiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 2.08–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are two shorter (2.03 Å) and four longer (2.10 Å) Ti–O bond lengths. There are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with five equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ta–O bond distances ranging from 2.00–2.08 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with five equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ta4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Ta4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ta4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta4+ atoms.
DOI: 10.17188/1272755
title: Materials Data on TlCr3O8 (SG:12) 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: 10.17188/1272756
title: Materials Data on Ba2YSbO6 by Materials Project

description: Ba2YSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 3.02 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.25 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Sb5+ atom.
DOI: 10.17188/1272757
title: Materials Data on Cr3InO8 (SG:12) 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: 10.17188/1272758
title: Materials Data on LaF3 by Materials Project

description: LaF3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.43–2.65 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms.
DOI: 10.17188/1272759
title: Materials Data on Cu4H3C2N5 by Materials Project

description: Cu4C2N5H3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to three N3- atoms. There are two shorter (1.91 Å) and one longer (2.58 Å) Cu–N bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.95 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.29 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Cu1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3C tetrahedra. In the third N3- site, N3- is bonded in a single-bond geometry to three equivalent Cu1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. In the fifth N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3C tetrahedra. H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.5281/zenodo.4479934
title: Supporting data for: El Niño driven extreme sea levels causing major hazards to ecosystems and society in an Eastern Pacific tropical river delta

description: Dataset necessary to reproduce the analyses and results presented in the paper. Belliard, J.-P., Dominguez-Granda, L., Ramos-Veliz, J.A., Rosado-Moncayo, A.M., Nath, J., Govers G., Gourgue O. & Temmerman, S. (2021) El Niño driven extreme sea levels causing major hazards to ecosystems and society in an Eastern Pacific tropical river delta, submitted to Global and Planetary Change. The dataset contains:<br> • The Matlab scripts to perform the analysis of the raw tide gauge data.<br> • The processed data that are reported and represented in figures in the associated manuscript.<br> • The Matlab scripts to generate the figures of the manuscript.
description: This project was funded by the Research Foundation of Flanders, Belgium (FWO project number: G.0600.18N)
DOI: 10.5517/ccdc.csd.cc26qkbv
title: CCDC 2047467: Experimental Crystal Structure Determination

description: Related Article: Daiki Ishii, Shin-ichi Hirashima, Kosuke Nakashima, Hiroshi Akutsu, Takaaki Sakai, Yasuyuki Matsushima, Masahiro Kawada, Tsuyoshi Miura|2020|Org.Lett.|23|480|doi:10.1021/acs.orglett.0c04004
DOI: 10.5517/ccdc.csd.cc26qkcw
title: CCDC 2047468: Experimental Crystal Structure Determination

description: Related Article: Daiki Ishii, Shin-ichi Hirashima, Kosuke Nakashima, Hiroshi Akutsu, Takaaki Sakai, Yasuyuki Matsushima, Masahiro Kawada, Tsuyoshi Miura|2020|Org.Lett.|23|480|doi:10.1021/acs.orglett.0c04004
DOI: 10.17188/1272760
title: Materials Data on CuAsO3 by Materials Project

description: CuAsO3 is Ilmenite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.07–2.53 Å. As5+ is bonded to six O2- atoms to form edge-sharing AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.89–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu1+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu1+ and two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu1+ and two equivalent As5+ atoms.
DOI: 10.17188/1272761
title: Materials Data on Pr(ReO4)2 by Materials Project

description: Pr(ReO4)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Pr(ReO4)2 sheet oriented in the (0, 0, 1) direction. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent ReO4 tetrahedra. All Pr–O bond lengths are 2.39 Å. Re+6.50+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.74 Å) and three longer (1.78 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Re+6.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom.
DOI: 10.17188/1272762
title: Materials Data on Tl2(PbO3)3 by Materials Project

description: Tl2(PbO3)3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.16–2.50 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.57 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.55 Å) Pb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tl3+ atoms to form OTl4 tetrahedra that share corners with eight OTl4 tetrahedra and edges with two equivalent OTl2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OTl2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and two equivalent Pb4+ atoms. In the fourth O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb4+ atoms to form distorted OPb4 tetrahedra that share corners with fourteen OTl2Pb2 tetrahedra and edges with five equivalent OPb4 tetrahedra.
DOI: 10.17188/1272763
title: Materials Data on La3CI5 by Materials Project

description: La3CI5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to one C4- and five I1- atoms to form distorted LaCI5 octahedra that share a cornercorner with one LaC2I5 pentagonal bipyramid, an edgeedge with one LaCI5 octahedra, and edges with six LaC2I5 pentagonal bipyramids. The La–C bond length is 2.37 Å. There are a spread of La–I bond distances ranging from 3.14–3.48 Å. In the second La3+ site, La3+ is bonded to two equivalent C4- and five I1- atoms to form distorted LaC2I5 pentagonal bipyramids that share corners with two equivalent LaC2I5 pentagonal bipyramids, edges with three equivalent LaCI5 octahedra, edges with two equivalent LaC2I5 pentagonal bipyramids, and faces with two equivalent LaC2I5 pentagonal bipyramids. There are one shorter (2.70 Å) and one longer (2.73 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.18–3.55 Å. In the third La3+ site, La3+ is bonded to two equivalent C4- and five I1- atoms to form distorted LaC2I5 pentagonal bipyramids that share a cornercorner with one LaCI5 octahedra, corners with two equivalent LaC2I5 pentagonal bipyramids, edges with three equivalent LaCI5 octahedra, edges with two equivalent LaC2I5 pentagonal bipyramids, and faces with two equivalent LaC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are one shorter (2.69 Å) and one longer (2.71 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.21–3.55 Å. C4- is bonded in a 6-coordinate geometry to five La3+ and one C4- atom. The C–C bond length is 1.41 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to two La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms.
DOI: 10.17188/1272764
title: Materials Data on Ca5(SiN3)2 by Materials Project

description: Ca5(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.98 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.33–2.48 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CaN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.73–1.84 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom. In the second N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted face and edge-sharing NCa5Si octahedra. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1272765
title: Materials Data on MnAgO3 (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