cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1183326
title: Materials Data on Tb2SO2 by Materials Project

description: Tb2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Tb–S bond lengths are 2.90 Å. There are three shorter (2.29 Å) and one longer (2.31 Å) Tb–O bond lengths. S2- is bonded to six equivalent Tb3+ atoms to form distorted STb6 octahedra that share corners with twelve equivalent OTb4 tetrahedra, edges with six equivalent STb6 octahedra, and edges with six equivalent OTb4 tetrahedra. O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with six equivalent STb6 octahedra, corners with six equivalent OTb4 tetrahedra, edges with three equivalent STb6 octahedra, and edges with three equivalent OTb4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.
DOI: 10.17188/1183327
title: Materials Data on Er2SO2 by Materials Project

description: Er2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Er–S bond lengths are 2.86 Å. There are three shorter (2.25 Å) and one longer (2.28 Å) Er–O bond lengths. S2- is bonded to six equivalent Er3+ atoms to form distorted SEr6 octahedra that share corners with twelve equivalent OEr4 tetrahedra, edges with six equivalent SEr6 octahedra, and edges with six equivalent OEr4 tetrahedra. O2- is bonded to four equivalent Er3+ atoms to form OEr4 tetrahedra that share corners with six equivalent SEr6 octahedra, corners with six equivalent OEr4 tetrahedra, edges with three equivalent SEr6 octahedra, and edges with three equivalent OEr4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°.
DOI: 10.17188/1183328
title: Materials Data on Lu2SO2 by Materials Project

description: Lu2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Lu–S bond lengths are 2.82 Å. There are three shorter (2.21 Å) and one longer (2.24 Å) Lu–O bond lengths. S2- is bonded to six equivalent Lu3+ atoms to form distorted SLu6 octahedra that share corners with twelve equivalent OLu4 tetrahedra, edges with six equivalent SLu6 octahedra, and edges with six equivalent OLu4 tetrahedra. O2- is bonded to four equivalent Lu3+ atoms to form OLu4 tetrahedra that share corners with six equivalent SLu6 octahedra, corners with six equivalent OLu4 tetrahedra, edges with three equivalent SLu6 octahedra, and edges with three equivalent OLu4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°.
DOI: 10.17188/1183479
title: Materials Data on Dy2SO2 by Materials Project

description: Dy2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Dy–S bond lengths are 2.89 Å. There are three shorter (2.28 Å) and one longer (2.30 Å) Dy–O bond lengths. S2- is bonded to six equivalent Dy3+ atoms to form distorted SDy6 octahedra that share corners with twelve equivalent ODy4 tetrahedra, edges with six equivalent SDy6 octahedra, and edges with six equivalent ODy4 tetrahedra. O2- is bonded to four equivalent Dy3+ atoms to form ODy4 tetrahedra that share corners with six equivalent SDy6 octahedra, corners with six equivalent ODy4 tetrahedra, edges with three equivalent SDy6 octahedra, and edges with three equivalent ODy4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°.
DOI: 10.17188/1183480
title: Materials Data on BaTiO3 by Materials Project

description: BaTiO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1183482
title: Materials Data on CdO2 by Materials Project

description: CdO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with twelve equivalent CdO6 octahedra and corners with six equivalent OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 71°. All Cd–O bond lengths are 2.35 Å. O is bonded to three equivalent Cd and one O atom to form OCd3O tetrahedra that share corners with three equivalent CdO6 octahedra and corners with fifteen equivalent OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 70°. The O–O bond length is 1.50 Å.
DOI: 10.17188/1183483
title: Materials Data on UAl2 by Materials Project

description: UAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U and twelve equivalent Al atoms. All U–U bond lengths are 3.34 Å. All U–Al bond lengths are 3.20 Å. Al is bonded to six equivalent U and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlU6Al6 cuboctahedra. All Al–Al bond lengths are 2.73 Å.
DOI: 10.17188/1183485
title: Materials Data on Ba2FeReO6 by Materials Project

description: Ba2FeReO6 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 ReO6 octahedra, and faces with four equivalent FeO6 octahedra. All Ba–O bond lengths are 2.88 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.98 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Re5+, and one Fe3+ atom.
DOI: 10.17188/1183488
title: Materials Data on Yb2SO2 by Materials Project

description: Yb2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Yb–S bond lengths are 3.04 Å. There are three shorter (2.24 Å) and one longer (2.27 Å) Yb–O bond lengths. S2- is bonded in a 12-coordinate geometry to six equivalent Yb3+ atoms. O2- is bonded to four equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb4 tetrahedra.
DOI: 10.17188/1183578
title: Materials Data on Ti5Sn3 by Materials Project

description: Ti5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.76–2.97 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Sn bond lengths are 2.84 Å. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1183579
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.42 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1183580
title: Materials Data on Ti2Be17 by Materials Project

description: Be17Ti2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 1-coordinate geometry to thirteen Be and one Ti atom. There are a spread of Be–Be bond distances ranging from 2.12–2.41 Å. The Be–Ti bond length is 2.55 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Ti atoms. There are four shorter (2.11 Å) and four longer (2.14 Å) Be–Be bond lengths. Both Be–Ti bond lengths are 2.79 Å. In the third Be site, Be is bonded to ten Be and two equivalent Ti atoms to form a mixture of distorted face, edge, and corner-sharing BeTi2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.25 Å. Both Be–Ti bond lengths are 2.60 Å. In the fourth Be site, Be is bonded in a 12-coordinate geometry to nine Be and three equivalent Ti atoms. Both Be–Be bond lengths are 2.10 Å. There are a spread of Be–Ti bond distances ranging from 2.66–2.81 Å. Ti is bonded in a 1-coordinate geometry to nineteen Be atoms.
DOI: 10.17188/1183581
title: Materials Data on TbGaPd by Materials Project

description: TbPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Ga atoms. There are a spread of Tb–Pd bond distances ranging from 2.92–3.16 Å. There are a spread of Tb–Ga bond distances ranging from 3.11–3.24 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Ga atoms. There are three shorter (2.62 Å) and one longer (2.76 Å) Pd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Pd atoms.
DOI: 10.17188/1183582
title: Materials Data on TiCo2Sn by Materials Project

description: Co2TiSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Sn atoms. All Ti–Co bond lengths are 2.64 Å. All Ti–Sn bond lengths are 3.04 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Co–Sn bond lengths are 2.64 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Co atoms.
DOI: 10.17188/1183663
title: Materials Data on SrSnP by Materials Project

description: SrSnP crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr is bonded to one Sn and five equivalent P atoms to form distorted SrSnP5 octahedra that share a cornercorner with one PSr5Sn octahedra, corners with four equivalent SrSnP5 octahedra, and edges with eight equivalent SrSnP5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Sr–Sn bond length is 3.49 Å. There are one shorter (3.06 Å) and four longer (3.11 Å) Sr–P bond lengths. Sn is bonded in a 2-coordinate geometry to one Sr and one P atom. The Sn–P bond length is 2.48 Å. P is bonded to five equivalent Sr and one Sn atom to form PSr5Sn octahedra that share a cornercorner with one SrSnP5 octahedra, corners with four equivalent PSr5Sn octahedra, and edges with eight equivalent PSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1183664
title: Materials Data on ErNbO4 by Materials Project

description: ErNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.40 Å. Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.88–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Nb5+ atom.
DOI: 10.17188/1183665
title: Materials Data on Pr2SO2 by Materials Project

description: Pr2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Pr–S bond lengths are 3.02 Å. There are three shorter (2.40 Å) and one longer (2.41 Å) Pr–O bond lengths. S2- is bonded to six equivalent Pr3+ atoms to form distorted SPr6 octahedra that share corners with twelve equivalent OPr4 tetrahedra, edges with six equivalent SPr6 octahedra, and edges with six equivalent OPr4 tetrahedra. O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with six equivalent SPr6 octahedra, corners with six equivalent OPr4 tetrahedra, edges with three equivalent SPr6 octahedra, and edges with three equivalent OPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.
DOI: 10.17188/1183666
title: Materials Data on Ni12P5 by Materials Project

description: Ni12P5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.45 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a distorted see-saw-like geometry to four equivalent P3- atoms. There are two shorter (2.23 Å) and two longer (2.58 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to eight equivalent Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 10-coordinate geometry to ten Ni+1.25+ atoms.
DOI: 10.17188/1183667
title: Materials Data on Pu2Co by Materials Project

description: Pu2Co crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 5-coordinate geometry to five Co atoms. There are four shorter (2.96 Å) and one longer (3.06 Å) Pu–Co bond lengths. In the second Pu site, Pu is bonded to four Co atoms to form a mixture of distorted corner and edge-sharing PuCo4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Pu–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Pu atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Pu atoms.
DOI: 10.17188/1183668
title: Materials Data on Ho2SO2 by Materials Project

description: Ho2SO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Ho–S bond lengths are 2.87 Å. There are three shorter (2.26 Å) and one longer (2.28 Å) Ho–O bond lengths. S2- is bonded to six equivalent Ho3+ atoms to form distorted SHo6 octahedra that share corners with twelve equivalent OHo4 tetrahedra, edges with six equivalent SHo6 octahedra, and edges with six equivalent OHo4 tetrahedra. O2- is bonded to four equivalent Ho3+ atoms to form OHo4 tetrahedra that share corners with six equivalent SHo6 octahedra, corners with six equivalent OHo4 tetrahedra, edges with three equivalent SHo6 octahedra, and edges with three equivalent OHo4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°.
DOI: 10.17188/1183669
title: Materials Data on PuGe2 by Materials Project

description: PuGe2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Ge atoms to form a mixture of edge and face-sharing PuGe12 cuboctahedra. There are eight shorter (3.13 Å) and four longer (3.40 Å) Pu–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to six equivalent Pu and three equivalent Ge atoms. There are two shorter (2.49 Å) and one longer (2.56 Å) Ge–Ge bond lengths.
DOI: 10.17188/1183670
title: Materials Data on Ni2P by Materials Project

description: Ni2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent NiP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent NiP5 trigonal bipyramids. There are one shorter (2.34 Å) and four longer (2.46 Å) Ni–P bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with ten equivalent NiP4 tetrahedra, corners with six equivalent NiP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent NiP5 trigonal bipyramids. There are two shorter (2.21 Å) and two longer (2.27 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.50+ atoms.
DOI: 10.17188/1183671
title: Materials Data on Mn3O4 by Materials Project

description: Mn3O4 is Hausmannite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are three shorter (2.07 Å) and one longer (2.08 Å) Mn–O bond lengths. 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 equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.33 Å) Mn–O bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.33 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.32 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the second O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the third O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.
DOI: 10.17188/1183672
title: Materials Data on Er2C(NO)2 by Materials Project

description: Er2C(NO)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four equivalent O2- atoms. All Er–N bond lengths are 2.55 Å. There are three shorter (2.21 Å) and one longer (2.28 Å) Er–O bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 1-coordinate geometry to three equivalent Er3+ and one C4+ atom. O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.
DOI: 10.17188/1183673
title: Materials Data on Si2H2O3 by Materials Project

description: Si2H2O3 is alpha-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three octasilsesquioxane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to one H1- and three equivalent O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.64 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1183674
title: Materials Data on Er(NiGe)2 by Materials Project

description: Er(NiGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Er–Ni bond lengths are 3.17 Å. All Er–Ge bond lengths are 3.12 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1183675
title: Materials Data on YCrO3 by Materials Project

description: YCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.71 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OY2Cr2 trigonal pyramids.
DOI: 10.17188/1183676
title: Materials Data on La2SiO5 by Materials Project

description: La2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.69 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.65 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Si4+ atom.