cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268661
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1268662
title: Materials Data on Pb2SO5 (SG:12) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1268663
title: Materials Data on KNa2Y(Si2O5)3 by Materials Project

description: KNa2Y(Si2O5)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.23 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.26 Å) and four longer (2.29 Å) Y–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268664
title: Materials Data on MnCrF5 by Materials Project

description: CrMnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent MnF7 pentagonal bipyramids, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. Mn2+ is bonded to seven F1- atoms to form distorted MnF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of Mn–F bond distances ranging from 2.05–2.46 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Cr3+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1268665
title: Materials Data on Pr2O3 by Materials Project

description: Pr2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pr–O bond distances ranging from 2.33–2.64 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.86 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Pr3+ atoms to form distorted OPr5 square pyramids that share corners with seven OPr4 tetrahedra, corners with two equivalent OPr4 trigonal pyramids, edges with two equivalent OPr6 octahedra, edges with two equivalent OPr5 square pyramids, edges with three OPr4 tetrahedra, and edges with three equivalent OPr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share a cornercorner with one OPr6 octahedra, corners with five equivalent OPr5 square pyramids, corners with four OPr4 tetrahedra, corners with three equivalent OPr4 trigonal pyramids, edges with two equivalent OPr6 octahedra, an edgeedge with one OPr5 square pyramid, and edges with two equivalent OPr4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the third O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with two equivalent OPr6 octahedra, corners with two equivalent OPr5 square pyramids, corners with four OPr4 tetrahedra, corners with six equivalent OPr4 trigonal pyramids, an edgeedge with one OPr6 octahedra, edges with two equivalent OPr5 square pyramids, and an edgeedge with one OPr4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. In the fourth O2- site, O2- is bonded to four Pr3+ atoms to form distorted OPr4 trigonal pyramids that share a cornercorner with one OPr6 octahedra, corners with two equivalent OPr5 square pyramids, corners with nine OPr4 tetrahedra, corners with two equivalent OPr4 trigonal pyramids, edges with three equivalent OPr5 square pyramids, and edges with two equivalent OPr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 35°. In the fifth O2- site, O2- is bonded to six Pr3+ atoms to form OPr6 octahedra that share corners with six OPr4 tetrahedra, corners with two equivalent OPr4 trigonal pyramids, edges with two equivalent OPr6 octahedra, edges with four equivalent OPr5 square pyramids, and edges with six OPr4 tetrahedra.
DOI: 10.17188/1268666
title: Materials Data on CsYSeCl2O3 by Materials Project

description: CsYSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.24 Å. There are a spread of Cs–Cl bond distances ranging from 3.43–3.97 Å. Y3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing YCl2O5 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.45 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Y–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Y3+, and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Y3+ atom.
DOI: 10.17188/1268667
title: Materials Data on Ca5P3ClO12 by Materials Project

description: Ca5(PO4)3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. The Ca–Cl bond length is 2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.54 Å. The Ca–Cl bond length is 2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.03 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. The Ca–Cl bond length is 2.79 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.04 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms.
DOI: 10.17188/1268668
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha)-like structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. Both O–Si bond lengths are 1.63 Å.
DOI: 10.17188/1268669
title: Materials Data on BaAg2SnS4 by Materials Project

description: BaAg2SnS4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.34 Å) and four longer (3.39 Å) Ba–S bond lengths. Ag1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.50 Å) and two longer (2.83 Å) Ag–S bond lengths. Sn4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Sn–S bond lengths are 2.43 Å. S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Ag1+, and one Sn4+ atom.
DOI: 10.17188/1268670
title: Materials Data on B12S by Materials Project

description: SB12 is Modderite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 6-coordinate geometry to five B+0.50- and one S6+ atom. There is four shorter (1.74 Å) and one longer (1.78 Å) B–B bond length. The B–S bond length is 2.37 Å. In the second B+0.50- site, B+0.50- is bonded in a 6-coordinate geometry to six B+0.50- atoms. There is one shorter (1.68 Å) and two longer (1.85 Å) B–B bond length. S6+ is bonded in an octahedral geometry to six equivalent B+0.50- atoms.
DOI: 10.17188/1268671
title: Materials Data on K3Nd3(PS4)4 by Materials Project

description: K3Nd3(PS4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.68 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.43 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.93–3.12 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded to one K1+, two Nd3+, and one P5+ atom to form distorted corner-sharing SKNd2P trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Nd3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Nd3+, and one P5+ atom.
DOI: 10.17188/1268672
title: Materials Data on UCO5 by Materials Project

description: UO2CO3 crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two carbonic acid molecules and two pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules.
DOI: 10.17188/1268673
title: Materials Data on BaTcO3 by Materials Project

description: BaTcO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TcO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TcO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.83–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight TcO6 octahedra. There are six shorter (2.91 Å) and six longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TcO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TcO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Tc–O bond lengths are 2.04 Å. In the second Tc4+ site, Tc4+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Tc–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Tc4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Tc4+ atoms.
DOI: 10.17188/1268674
title: Materials Data on Rb5H5(OF3)2 by Materials Project

description: Rb5H5(OF3)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three H1+, two equivalent O2-, and six F1- atoms. There are a spread of Rb–H bond distances ranging from 2.86–3.09 Å. There are one shorter (3.00 Å) and one longer (3.12 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+, one O2-, and five F1- atoms. The Rb–H bond length is 2.91 Å. The Rb–O bond length is 2.94 Å. There are a spread of Rb–F bond distances ranging from 2.78–3.15 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two Rb1+, one O2-, and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five Rb1+ and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Rb1+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one H1+ atom.
DOI: 10.17188/1268675
title: Materials Data on Na2Be2(SiO3)3 by Materials Project

description: Na2Be2(SiO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.84 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Be2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Be2+ and one Si4+ atom.
DOI: 10.17188/1268676
title: Materials Data on SmTiClO3 by Materials Project

description: SmTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Sm–O bond distances ranging from 2.23–2.56 Å. There are a spread of Sm–Cl bond distances ranging from 2.94–3.15 Å. Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+ and three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms.