cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729346
title: Materials Data on Mn3Sb2(IO)4 by Materials Project

description: Mn3Sb2(OI)4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Mn3Sb2(OI)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to two equivalent O2- and four I1- atoms. Both Mn–O bond lengths are 2.06 Å. There are two shorter (2.97 Å) and two longer (3.05 Å) Mn–I bond lengths. In the second Mn2+ site, Mn2+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- and four I1- atoms. Both Mn–O bond lengths are 2.07 Å. There are two shorter (2.93 Å) and two longer (3.35 Å) Mn–I bond lengths. Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.06 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn2+ and one Sb3+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Mn2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Mn2+ atoms.
DOI: 10.21227/m8sa-cz14
title: Dataset for Generative Adversarial Learning of Protein Tertiary Structures. Molecules, 2021.

description: Protein molecules are inherently dynamic and modulate their interactions with different1molecular partners by accessing different tertiary structures under physiological conditions.Elucidating such structures remains challenging. Current momentum in deep learning and the powerful performance of generative adversarial networks (GANs) in complex domains, such as computer vision, inspires us to investigate GANs on their ability to generate physically-realistic protein tertiary structures. The analysis presented here shows that several GAN models fail to capture complex, distal structural patterns present in protein tertiary structures. The study additionally reveals that mechanisms touted as effective in stabilizing the training of a GAN model are not all effective, and that performance based on loss alone may be orthogonal to performance based on the quality of generated datasets. A novel contribution in this study is the demonstration that Wasserstein GAN strikes a good balance and manages to capture both local and distal patterns, thus presenting a first step towards more powerful deep generative models for exploring a possibly very diverse set of structures supporting diverse activities of a protein molecule in the cell
DOI: 10.17188/1729347
title: Materials Data on NbH8N2OF5 by Materials Project

description: (NH4)2NbOF5 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight NbOF5 clusters. In each NbOF5 cluster, Nb5+ is bonded in a distorted octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 1.97–2.20 Å. O2- is bonded in a single-bond geometry to one Nb5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1729349
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.23 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.18 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.73–2.96 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–3.21 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.55–2.70 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.68 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the sixth S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two equivalent Sn4+ atoms. In the eighth S2- site, S2- is bonded in a T-shaped geometry to one Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1729350
title: Materials Data on Sr(InP)2 by Materials Project

description: SrIn2P2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two SrIn2P2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded to six equivalent P3- atoms to form edge-sharing SrP6 octahedra. All Sr–P bond lengths are 3.09 Å. In2+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All In–P bond lengths are 2.66 Å. P3- is bonded to three equivalent Sr2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing PSr3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1729351
title: Materials Data on MgZrSi2O7 by Materials Project

description: MgZrSi2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to eight O2- atoms to form distorted MgO8 hexagonal bipyramids that share edges with two equivalent MgO8 hexagonal bipyramids, edges with four equivalent ZrO8 hexagonal bipyramids, and edges with six SiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.41 Å. Zr4+ is bonded to eight O2- atoms to form distorted ZrO8 hexagonal bipyramids that share edges with two equivalent ZrO8 hexagonal bipyramids, edges with four equivalent MgO8 hexagonal bipyramids, and edges with six SiO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.35 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SiO6 octahedra, edges with two equivalent MgO8 hexagonal bipyramids, and edges with four equivalent ZrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.78 Å) and four longer (1.79 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SiO6 octahedra, edges with two equivalent ZrO8 hexagonal bipyramids, and edges with four equivalent MgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is four shorter (1.80 Å) and two longer (1.83 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Zr4+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Zr4+ atoms to form corner-sharing OMg2Zr2 tetrahedra.
DOI: 10.17188/1729352
title: Materials Data on H3CNO2 by Materials Project

description: CH3NO2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two ammonia molecules, and two HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.25 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1729353
title: Materials Data on Fe(BMo)2 by Materials Project

description: Mo2FeB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mo2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are two shorter (2.33 Å) and four longer (2.34 Å) Mo–B bond lengths. Fe2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Fe–B bond lengths are 2.33 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Mo2+, two equivalent Fe2+, and one B3- atom. The B–B bond length is 1.85 Å.
DOI: 10.17188/1729354
title: Materials Data on FeCu2BO5 by Materials Project

description: Cu2FeBO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four CuO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.00–2.51 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Cu2+ atoms to form distorted corner-sharing OFe2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom.
DOI: 10.17188/1729355
title: Materials Data on Li5Fe(Ni2O5)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: 10.17188/1729356
title: Materials Data on FeOF 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: 10.17188/1729357
title: Materials Data on Li19(CoO4)4 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: 10.17188/1729358
title: Materials Data on Li32Ti3Cr13O48 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: 10.17188/1729359
title: Materials Data on YF3 by Materials Project

description: YF3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.29–2.50 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1729360
title: Materials Data on Ba4Ga2Fe(S3F2)2 by Materials Project

description: Ba4F4FeGa2S6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one S2- and four F1- atoms. The Ba–S bond length is 3.28 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one S2- and four F1- atoms. The Ba–S bond length is 3.29 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.74 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four GaS4 tetrahedra and edges with two GaS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.58–2.69 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent FeS6 octahedra, corners with two equivalent GaS4 tetrahedra, and an edgeedge with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent FeS6 octahedra, corners with two equivalent GaS4 tetrahedra, and an edgeedge with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Fe2+ and one Ga3+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+, one Fe2+, and two Ga3+ atoms to form distorted SBa2Ga2Fe trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SBa2Ga2Fe trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+, one Fe2+, and two Ga3+ atoms to form distorted SBa2Ga2Fe trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SBa2Ga2Fe trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Fe2+ and one Ga3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SBa2Ga2Fe trigonal bipyramids, and edges with four FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SBa2Ga2Fe trigonal bipyramids, and edges with four FBa4 tetrahedra.
DOI: 10.17188/1729361
title: Materials Data on VHg3 by Materials Project

description: VHg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to twelve equivalent Hg atoms to form VHg12 cuboctahedra that share corners with six equivalent VHg12 cuboctahedra, corners with twelve equivalent HgV4Hg8 cuboctahedra, edges with eighteen equivalent HgV4Hg8 cuboctahedra, faces with eight equivalent VHg12 cuboctahedra, and faces with twelve equivalent HgV4Hg8 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.14 Å) V–Hg bond lengths. Hg is bonded to four equivalent V and eight equivalent Hg atoms to form distorted HgV4Hg8 cuboctahedra that share corners with four equivalent VHg12 cuboctahedra, corners with fourteen equivalent HgV4Hg8 cuboctahedra, edges with six equivalent VHg12 cuboctahedra, edges with twelve equivalent HgV4Hg8 cuboctahedra, faces with four equivalent VHg12 cuboctahedra, and faces with sixteen equivalent HgV4Hg8 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 3.06–3.23 Å.
DOI: 10.17188/1729362
title: Materials Data on Mg14FeC by Materials Project

description: Mg14FeC crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of one methane molecule and one Mg14Fe framework. In the Mg14Fe framework, there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with six MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.09 Å. Both Mg–Fe bond lengths are 3.09 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Fe atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Fe bond length is 3.01 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Fe2 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, and faces with five MgMg10Fe2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, edges with six equivalent MgMg10Fe2 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra.
DOI: 10.17188/1729363
title: Materials Data on NbSiGe by Materials Project

description: NbGeSi crystallizes in the trigonal P3_212 space group. The structure is three-dimensional. Nb2+ is bonded in a distorted pentagonal planar geometry to five equivalent Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.86 Å. Ge2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.63–2.88 Å. Si4- is bonded in a 10-coordinate geometry to five equivalent Nb2+ and five equivalent Ge2+ atoms.
DOI: 10.17188/1729365
title: Materials Data on Li4Mn(PO4)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: 10.17188/1729366
title: Materials Data on SrO10 by Materials Project

description: SrO10 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one SrO10 sheet oriented in the (0, 0, 1) direction. Sr is bonded to twelve O atoms to form corner-sharing SrO12 cuboctahedra. There are four shorter (2.62 Å) and eight longer (2.96 Å) Sr–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr and two equivalent O atoms. Both O–O bond lengths are 1.52 Å. In the second O site, O is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1729368
title: Materials Data on CaV5O7 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: 10.17188/1729369
title: Materials Data on ErFeO3 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: 10.17188/1729370
title: Materials Data on V3O7 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: 10.17188/1729371
title: Materials Data on NaSbO6 by Materials Project

description: NaSbO6 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are two shorter (2.32 Å) and four longer (2.44 Å) Na–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are two shorter (1.84 Å) and four longer (2.43 Å) Sb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Na, one Sb, and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a water-like geometry to one Na and one Sb atom.
DOI: 10.17188/1729372
title: Materials Data on Y5(SiN3)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