cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733044
title: Materials Data on Zr3Mn8Al by Materials Project

description: Zr3Mn8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, twelve Mn, and three equivalent Al atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.82–2.87 Å. All Zr–Al bond lengths are 2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.85–2.94 Å. In the third Zr site, Zr is bonded in a 10-coordinate geometry to three equivalent Zr, twelve Mn, and one Al atom. There are a spread of Zr–Mn bond distances ranging from 2.83–3.01 Å. The Zr–Al bond length is 2.92 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, six Mn, and three equivalent Al atoms to form MnZr3Mn6Al3 cuboctahedra that share corners with twelve MnZr4Mn6Al2 cuboctahedra, edges with six equivalent MnZr3Mn6Al3 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.49 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.85 Å. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Mn6Al2 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Mn6Al3 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.56 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Zr, six Mn, and two equivalent Al atoms to form MnZr4Mn6Al2 cuboctahedra that share corners with eighteen MnZr3Mn6Al3 cuboctahedra, edges with six MnZr5Mn6Al cuboctahedra, and faces with eighteen MnZr3Mn6Al3 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.50 Å) Mn–Mn bond lengths. Both Mn–Al bond lengths are 2.85 Å. In the fourth Mn site, Mn is bonded to five Zr, six Mn, and one Al atom to form MnZr5Mn6Al cuboctahedra that share corners with eighteen MnZr3Mn6Al3 cuboctahedra, edges with six MnZr5Mn6Al cuboctahedra, and faces with eighteen MnZr3Mn6Al3 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.53 Å) Mn–Mn bond lengths. The Mn–Al bond length is 2.85 Å. Al is bonded in a 4-coordinate geometry to four Zr and twelve Mn atoms.
DOI: 10.17188/1733045
title: Materials Data on Sr2NdBeO5 by Materials Project

description: Sr2BeNdO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.91 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.65–1.68 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.88 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four equivalent Sr, one Be, and one Nd atom. In the second O site, O is bonded to four equivalent Sr and two equivalent Nd atoms to form distorted corner-sharing OSr4Nd2 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Sr, one Be, and two equivalent Nd atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to four equivalent Sr, one Be, and one Nd atom.
DOI: 10.17188/1733047
title: Materials Data on V3Bi(PbO4)3 by Materials Project

description: Pb3BiV3O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.77 Å) V–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.85 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.85 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom.
DOI: 10.17188/1733049
title: Materials Data on KAu(Br2O)2 by Materials Project

description: KAu(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KAu(OBr2)2 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.79 Å. Au1+ is bonded in a square co-planar geometry to four Br+0.50+ atoms. There are a spread of Au–Br bond distances ranging from 2.46–2.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent K1+ and one Br+0.50+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Br+0.50+ atom. The O–Br bond length is 1.74 Å. There are four inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the third Br+0.50+ site, Br+0.50+ is bonded in a distorted water-like geometry to one Au1+ and one O2- atom. In the fourth Br+0.50+ site, Br+0.50+ is bonded in a distorted water-like geometry to one Au1+ and one O2- atom.
DOI: 10.17188/1733050
title: Materials Data on MgHg3(Cl4O3)2 by Materials Project

description: Mg(O3Cl)2(HgCl2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three mercuric chloride molecules and one Mg(O3Cl)2 ribbon oriented in the (1, 0, 0) direction. In the Mg(O3Cl)2 ribbon, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.88 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. Cl is bonded in a linear geometry to two O atoms.
DOI: 10.17188/1733051
title: Materials Data on WN by Materials Project

description: NW1 is Corundum-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six N3- atoms to form edge-sharing WN6 octahedra. There are three shorter (2.09 Å) and three longer (2.27 Å) W–N bond lengths. In the second W3+ site, W3+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are one shorter (2.04 Å) and three longer (2.16 Å) W–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W3+ atoms. In the second N3- site, N3- is bonded to six W3+ atoms to form distorted edge-sharing NW6 pentagonal pyramids.
DOI: 10.17188/1733052
title: Materials Data on ZrCu by Materials Project

description: CuZr is delta Molybdenum Boride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to seven equivalent Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.95 Å. Cu is bonded in a 9-coordinate geometry to seven equivalent Zr and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.53 Å.
DOI: 10.17188/1733054
title: Materials Data on RbTiNbO5 by Materials Project

description: RbTiNbO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.21 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.32 Å. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Nb–O bond distances ranging from 1.81–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to three equivalent Ti4+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OTi3Nb trigonal pyramids.
DOI: 10.17188/1733055
title: Materials Data on CaYSiO5 by Materials Project

description: CaYSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.41 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Y atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Y, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom.
DOI: 10.17188/1733056
title: Materials Data on Yb2FeSbO7 by Materials Project

description: Yb2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with six YbO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.22–2.55 Å. In the second Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with six YbO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.21–2.59 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.94 Å) and four longer (1.96 Å) Fe–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with six YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sb5+ atoms to form distorted OYb2Sb2 tetrahedra that share corners with six OYb2Sb2 tetrahedra and an edgeedge with one OYb4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Fe3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra.
DOI: 10.17188/1733057
title: Materials Data on CuH44C12N8(ClO5)2 by Materials Project

description: Cu(H2O)6(C3N2H6)4(H2O)4Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one copper hexahydrate molecule, two hydrochloric acid molecules, two methenamine molecules, and four water molecules.
DOI: 10.17188/1733058
title: Materials Data on Dy(BIr)2 by Materials Project

description: Dy(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Dy is bonded in a 2-coordinate geometry to eight equivalent Ir and ten equivalent B atoms. There are four shorter (3.06 Å) and four longer (3.20 Å) Dy–Ir bond lengths. There are a spread of Dy–B bond distances ranging from 2.98–3.33 Å. Ir is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to five equivalent Dy and four equivalent Ir atoms.
DOI: 10.17188/1733059
title: Materials Data on Cs6Hf5(O2F13)2 by Materials Project

description: Cs6Hf5(O2F13)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to one O and seven F atoms. The Cs–O bond length is 3.35 Å. There are a spread of Cs–F bond distances ranging from 3.09–3.43 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.28 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to nine F atoms. There are a spread of Cs–F bond distances ranging from 2.87–3.51 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to one O and seven F atoms. The Hf–O bond length is 2.26 Å. There are a spread of Hf–F bond distances ranging from 1.99–2.20 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one O and six F atoms. The Hf–O bond length is 2.25 Å. There are a spread of Hf–F bond distances ranging from 2.00–2.12 Å. In the third Hf site, Hf is bonded in an octahedral geometry to six F atoms. There are two shorter (2.01 Å) and four longer (2.02 Å) Hf–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and one Hf atom. In the second O site, O is bonded in a single-bond geometry to one Hf atom. There are eight inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the second F site, F is bonded in a single-bond geometry to three Cs and one Hf atom. In the third F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the fourth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the sixth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the seventh F site, F is bonded in a distorted linear geometry to one Cs and one Hf atom. In the eighth F site, F is bonded in a distorted bent 120 degrees geometry to two Cs and two Hf atoms.
DOI: 10.17188/1733060
title: Materials Data on CsVSeO5 by Materials Project

description: CsVSeO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.52 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.08 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one V5+, and one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one V5+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one V5+, and one Se4+ atom.
DOI: 10.17188/1733061
title: Materials Data on NbCo2Sn by Materials Project

description: Co2NbSn crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to eight Co and four Sn atoms to form distorted NbCo8Sn4 cuboctahedra that share corners with two equivalent NbCo8Sn4 cuboctahedra, corners with eight equivalent SnNb4Co8 cuboctahedra, edges with two equivalent NbCo8Sn4 cuboctahedra, faces with two equivalent NbCo8Sn4 cuboctahedra, and faces with six SnNb4Co8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.69 Å) Nb–Co bond lengths. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the second Nb site, Nb is bonded in a 8-coordinate geometry to eight Co and four Sn atoms. There are a spread of Nb–Co bond distances ranging from 2.58–2.81 Å. There are two shorter (2.96 Å) and two longer (3.03 Å) Nb–Sn bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to four Nb and four Sn atoms. There are two shorter (2.67 Å) and two longer (2.68 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 8-coordinate geometry to four Nb and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.62–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four Nb and eight Co atoms to form distorted SnNb4Co8 cuboctahedra that share corners with four equivalent SnNb4Co8 cuboctahedra, edges with eight SnNb4Co8 cuboctahedra, faces with four equivalent NbCo8Sn4 cuboctahedra, and faces with four equivalent SnNb4Co8 cuboctahedra. In the second Sn site, Sn is bonded to four Nb and eight Co atoms to form distorted SnNb4Co8 cuboctahedra that share corners with two equivalent SnNb4Co8 cuboctahedra, corners with eight equivalent NbCo8Sn4 cuboctahedra, edges with six SnNb4Co8 cuboctahedra, faces with two equivalent NbCo8Sn4 cuboctahedra, and faces with six SnNb4Co8 cuboctahedra.
DOI: 10.17188/1733062
title: Materials Data on Li2MnFe(BO3)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: 10.17188/1733063
title: Materials Data on Mg2MnFe3S8 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: 10.17188/1733064
title: Materials Data on PrSi3N5 by Materials Project

description: PrSi3N5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.43–3.16 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.78 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Pr3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two Si4+ atoms.