cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723803
title: Materials Data on CS30 by Materials Project

description: S30C crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twelve hydrogen disulfide molecules, eight hydrogen sulfide molecules, two CS2 clusters, and eight S clusters. In each CS2 cluster, C4+ is bonded in a linear geometry to two equivalent S+0.13- atoms. Both C–S bond lengths are 1.55 Å. S+0.13- is bonded in a single-bond geometry to one C4+ atom. In each S cluster, there are three inequivalent S+0.13- sites. In the first S+0.13- site, S+0.13- is bonded in a single-bond geometry to two S+0.13- atoms. There are one shorter (1.90 Å) and one longer (3.69 Å) S–S bond lengths. In the second S+0.13- site, S+0.13- is bonded in a single-bond geometry to two S+0.13- atoms. The S–S bond length is 3.85 Å. In the third S+0.13- site, S+0.13- is bonded in a 1-coordinate geometry to two S+0.13- atoms.
DOI: 10.17188/1723804
title: Materials Data on SrLaCoRuO6 by Materials Project

description: LaSrCoRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.81 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.85 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Co–O bond distances ranging from 2.06–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Co2+ atom.
DOI: 10.17188/1723805
title: Materials Data on Cs2RbCeCl6 by Materials Project

description: Cs2RbCeCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent CeCl6 octahedra. All Cs–Cl bond lengths are 4.17 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent CeCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.15 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.75 Å. Cl1- is bonded in a linear geometry to four equivalent Cs1+, one Rb1+, and one Ce3+ atom.
DOI: 10.17188/1723806
title: Materials Data on Li3MnPCO7 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: 10.17188/1723807
title: Materials Data on CePt4Rh by Materials Project

description: CeRhPt4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted trigonal planar geometry to fifteen Pt2- atoms. There are three shorter (3.10 Å) and twelve longer (3.48 Å) Ce–Pt bond lengths. Rh4+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are six shorter (2.70 Å) and three longer (3.10 Å) Rh–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 3-coordinate geometry to three equivalent Ce4+, three equivalent Rh4+, and six equivalent Pt2- atoms. All Pt–Pt bond lengths are 2.71 Å. In the second Pt2- site, Pt2- is bonded to four equivalent Ce4+, two equivalent Rh4+, and six Pt2- atoms to form a mixture of face, edge, and corner-sharing PtCe4Pt6Rh2 cuboctahedra. There are two shorter (2.67 Å) and two longer (2.70 Å) Pt–Pt bond lengths.
DOI: 10.17188/1723808
title: Materials Data on LiCr(FeO2)4 by Materials Project

description: LiCr(FeO2)4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 octahedra. All Li–O bond lengths are 2.11 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.03 Å) and two longer (2.05 Å) Cr–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is three shorter (1.91 Å) and one longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Fe3+ atoms.
DOI: 10.17188/1723809
title: Materials Data on V6SiC by Materials Project

description: V6SiC crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Si, and two equivalent C atoms. There are one shorter (2.22 Å) and one longer (2.35 Å) V–V bond lengths. Both V–Si bond lengths are 2.57 Å. Both V–C bond lengths are 2.54 Å. Si is bonded to twelve equivalent V atoms to form SiV12 cuboctahedra that share edges with six equivalent SiV12 cuboctahedra and faces with eight equivalent CV12 cuboctahedra. C is bonded to twelve equivalent V atoms to form CV12 cuboctahedra that share edges with six equivalent CV12 cuboctahedra and faces with eight equivalent SiV12 cuboctahedra.
DOI: 10.17188/1723810
title: Materials Data on FeGe3 by Materials Project

description: FeGe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Ge atoms to form FeGe12 cuboctahedra that share corners with six equivalent FeGe12 cuboctahedra, corners with twelve equivalent GeFe4Ge8 cuboctahedra, edges with eighteen equivalent GeFe4Ge8 cuboctahedra, faces with eight equivalent FeGe12 cuboctahedra, and faces with twelve equivalent GeFe4Ge8 cuboctahedra. There are six shorter (2.83 Å) and six longer (2.85 Å) Fe–Ge bond lengths. Ge is bonded to four equivalent Fe and eight equivalent Ge atoms to form distorted GeFe4Ge8 cuboctahedra that share corners with four equivalent FeGe12 cuboctahedra, corners with fourteen equivalent GeFe4Ge8 cuboctahedra, edges with six equivalent FeGe12 cuboctahedra, edges with twelve equivalent GeFe4Ge8 cuboctahedra, faces with four equivalent FeGe12 cuboctahedra, and faces with sixteen equivalent GeFe4Ge8 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.69–2.97 Å.
DOI: 10.17188/1723811
title: Materials Data on Mn3Ru8N9 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: 10.17188/1723812
title: Materials Data on Na2GaHgBr6 by Materials Project

description: (Na)2HgGaBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one HgGaBr6 framework. In the HgGaBr6 framework, Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent GaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.87 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent HgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.61 Å. Br1- is bonded in a linear geometry to one Hg1+ and one Ga3+ atom.
DOI: 10.17188/1723813
title: Materials Data on Li2VCrP2(O4F)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: 10.17188/1723814
title: Materials Data on Li2Co(SiO3)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: 10.17188/1723815
title: Materials Data on FeAs2H18(C2I)3 by Materials Project

description: FeAs2H18(C2I)3 is gamma nitrogen structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeAs2H18(C2I)3 clusters. Fe3+ is bonded to two As3- and three I1- atoms to form FeAs2I3 trigonal bipyramids that share corners with two equivalent CAsH3 tetrahedra. There are one shorter (2.65 Å) and one longer (2.69 Å) Fe–As bond lengths. All Fe–I bond lengths are 2.58 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to one As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one CAsH3 tetrahedra and a cornercorner with one FeAs2I3 trigonal bipyramid. The C–As bond length is 1.97 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.97 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.98 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourth C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.97 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to one Fe3+ and three C2- atoms to form distorted corner-sharing AsFeC3 tetrahedra. In the second As3- site, As3- is bonded to one Fe3+ and three C2- atoms to form distorted corner-sharing AsFeC3 tetrahedra. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Fe3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Fe3+ atom.
DOI: 10.17188/1723816
title: Materials Data on Li2MnCuO4 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: 10.17188/1723817
title: Materials Data on LiMn10(PO4)7 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: 10.17188/1723819
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.08–2.45 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.33 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.96–2.32 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.94–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn+2.67+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three Mn+2.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1723820
title: Materials Data on SbH6N2F5 by Materials Project

description: N2H6SbF5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two N2H6SbF5 sheets oriented in the (1, 0, 0) direction. Sb5+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.34 Å. N3- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.08 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.65 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.53 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sb5+ and two H1+ atoms.
DOI: 10.17188/1723821
title: Materials Data on Na3TmTi2Nb2O12 by Materials Project

description: Na3TmTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.74 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.49 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTm2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tm3+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Tm3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1723822
title: Materials Data on Ba(VN2)2 by Materials Project

description: Ba(VN2)2 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 to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent VN4 tetrahedra and edges with six equivalent VN4 tetrahedra. There are six shorter (3.17 Å) and six longer (3.42 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.87–3.10 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent VN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There are a spread of V–N bond distances ranging from 1.80–1.83 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to three Ba2+ and two equivalent V5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two equivalent V5+ atoms.
DOI: 10.17188/1723823
title: Materials Data on Mg4Si7 by Materials Project

description: Mg4Si7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two Mg and nine Si atoms. There are one shorter (2.91 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.91–3.09 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.08 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. Both Si–Si bond lengths are 2.56 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three equivalent Si atoms. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to four Mg and four equivalent Si atoms.
DOI: 10.17188/1723824
title: Materials Data on Pb(SeO3)2 by Materials Project

description: Pb(SeO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Pb(SeO3)2 ribbons oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.38 Å. Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom.