cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279796
title: Materials Data on CsEuBr3 by Materials Project

description: CsEuBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.18 Å. Eu2+ is bonded to six Br1- atoms to form corner-sharing EuBr6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. All Eu–Br bond lengths are 3.02 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Eu2+ atoms. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1279797
title: Materials Data on AgNO3 by Materials Project

description: AgNO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.50–3.10 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one N5+ atom.
DOI: 10.17188/1279798
title: Materials Data on Ce2(SeO3)3 by Materials Project

description: Ce2(SeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.82 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ce4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se+3.33+ atom.
DOI: 10.17188/1279799
title: Materials Data on Li2Y5In9 by Materials Project

description: Li2Y5In9 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to eight In atoms. There are a spread of Li–In bond distances ranging from 2.83–3.31 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six In atoms. There are a spread of Li–In bond distances ranging from 2.97–3.35 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Y–In bond distances ranging from 3.21–3.32 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Y–In bond distances ranging from 3.21–3.34 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Y–In bond distances ranging from 3.15–3.49 Å. In the fourth Y site, Y is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Y–In bond distances ranging from 3.16–3.39 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to one Li, five Y, and two equivalent In atoms. Both In–In bond lengths are 3.03 Å. In the second In site, In is bonded in a 1-coordinate geometry to two equivalent Li and five Y atoms. In the third In site, In is bonded in a 1-coordinate geometry to two equivalent Li, five Y, and four In atoms. There are a spread of In–In bond distances ranging from 3.23–3.33 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to two Li, five Y, and three In atoms. In the fifth In site, In is bonded in a distorted square pyramidal geometry to five Y and four equivalent In atoms. In the sixth In site, In is bonded in a 5-coordinate geometry to five Y atoms.
DOI: 10.17188/1279801
title: Materials Data on FeTeS2N2Cl5 by Materials Project

description: FeN2TeS2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two FeN2TeS2Cl5 ribbons oriented in the (1, 0, 0) direction. Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.19 Å) and three longer (2.23 Å) Fe–Cl bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 1.97 Å. The N–S bond length is 1.57 Å. Te4+ is bonded in a 6-coordinate geometry to one N1+, one S2-, and four Cl1- atoms. The Te–S bond length is 2.52 Å. There are a spread of Te–Cl bond distances ranging from 2.40–3.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and one Te4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom.
DOI: 10.17188/1279802
title: Materials Data on Cs2ZrCl6 by Materials Project

description: Cs2ZrCl6 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, and faces with four equivalent ZrCl6 octahedra. All Cs–Cl bond lengths are 3.82 Å. Zr4+ is bonded to six equivalent Cl1- atoms to form ZrCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Zr–Cl bond lengths are 2.49 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Zr4+ atom.
DOI: 10.17188/1279803
title: Materials Data on LaCO3F by Materials Project

description: LaFCO3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La3+ is bonded in a 11-coordinate geometry to eight O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.58–2.92 Å. There are one shorter (2.39 Å) and two longer (2.45 Å) La–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent La3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms.
DOI: 10.17188/1279804
title: Materials Data on Te3(PdBr)4 by Materials Project

description: Te3(PdBr)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Te3(PdBr)4 sheet oriented in the (0, 1, -1) direction. there are four inequivalent Pd+2.50+ sites. In the first Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Pd–Te bond lengths. There are one shorter (2.56 Å) and one longer (2.60 Å) Pd–Br bond lengths. In the second Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Pd–Te bond lengths. There are one shorter (2.56 Å) and one longer (2.57 Å) Pd–Br bond lengths. In the third Pd+2.50+ site, Pd+2.50+ is bonded to three Te2- and three Br1- atoms to form distorted edge-sharing PdTe3Br3 octahedra. There are a spread of Pd–Te bond distances ranging from 2.63–2.65 Å. There are a spread of Pd–Br bond distances ranging from 2.61–2.91 Å. In the fourth Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. Both Pd–Te bond lengths are 2.56 Å. There are one shorter (2.57 Å) and one longer (2.63 Å) Pd–Br bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd+2.50+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Pd+2.50+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Pd+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Pd+2.50+ atoms.
DOI: 10.17188/1279805
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al2O3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted edge-sharing AlO5 square pyramids. There are a spread of Al–O bond distances ranging from 1.80–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Al3+ and one O2- atom. The O–O bond length is 1.49 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.
DOI: 10.17188/1279806
title: Materials Data on Ca4SmB3O10 by Materials Project

description: SmCa4O(BO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.98 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent SmO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 67–78°. There are a spread of Ca–O bond distances ranging from 2.34–2.40 Å. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with four equivalent CaO6 octahedra and edges with two equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Sm–O bond distances ranging from 2.28–2.47 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Sm3+, and one B3+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sm3+ atoms to form corner-sharing OCa2Sm2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one Sm3+, and one B3+ atom to form distorted corner-sharing OCa2SmB tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.
DOI: 10.17188/1279808
title: Materials Data on Eu(AsRh)2 by Materials Project

description: Eu(RhAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent As atoms. All Eu–Rh bond lengths are 3.54 Å. All Eu–As bond lengths are 3.26 Å. Rh is bonded to four equivalent Eu and four equivalent As atoms to form a mixture of distorted corner, edge, and face-sharing RhEu4As4 tetrahedra. All Rh–As bond lengths are 2.48 Å. As is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Rh, and one As atom. The As–As bond length is 2.98 Å.
DOI: 10.17188/1279809
title: Materials Data on NaLa2RuO6 by Materials Project

description: NaLa2RuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Na–O bond distances ranging from 2.31–2.37 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent La3+, and one Ru5+ atom to form distorted corner-sharing ONaLa2Ru tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ru5+ atom.
DOI: 10.17188/1279810
title: Materials Data on Si3O7 by Materials Project

description: Si3O7 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Si3O7 ribbon oriented in the (0, 1, 0) direction. there are six inequivalent Si sites. In the first Si site, Si is bonded in a water-like geometry to two O atoms. There is one shorter (1.62 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the third Si site, Si is bonded in a trigonal planar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.54–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a single-bond geometry to one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a single-bond geometry to one Si atom. In the seventh O site, O is bonded in a single-bond geometry to one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a single-bond geometry to one Si atom. In the eleventh O site, O is bonded in a single-bond geometry to one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Si atom.
DOI: 10.17188/1279811
title: Materials Data on US2 by Materials Project

description: US2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of U–S bond distances ranging from 2.71–3.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent U4+ atoms to form a mixture of distorted edge and corner-sharing SU4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five equivalent U4+ atoms.
DOI: 10.17188/1279813
title: Materials Data on Na2ZnSiO4 by Materials Project

description: Na2ZnSiO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.34 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight NaO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom.
DOI: 10.17188/1279814
title: Materials Data on Pr3RuCl3 by Materials Project

description: Pr3RuCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to one Ru and six Cl atoms. The Pr–Ru bond length is 3.19 Å. There are a spread of Pr–Cl bond distances ranging from 2.91–3.36 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to three equivalent Ru and four Cl atoms. There are two shorter (2.79 Å) and one longer (3.24 Å) Pr–Ru bond lengths. There are two shorter (3.20 Å) and two longer (3.40 Å) Pr–Cl bond lengths. In the third Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ru and four Cl atoms. Both Pr–Ru bond lengths are 2.81 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.14 Å. Ru is bonded in a 6-coordinate geometry to six Pr atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Pr atoms. In the second Cl site, Cl is bonded to five Pr atoms to form a mixture of distorted corner and edge-sharing ClPr5 trigonal bipyramids. In the third Cl site, Cl is bonded to five Pr atoms to form a mixture of distorted corner and edge-sharing ClPr5 trigonal bipyramids.
DOI: 10.17188/1279815
title: Materials Data on EuSeClO3 by Materials Project

description: EuSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing EuCl2O5 pentagonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.31–2.49 Å. Both Eu–Cl bond lengths are 2.81 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.74 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Eu3+ atoms.