cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266871
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven 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. In the fifth 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 sixth 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 seventh 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 Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four 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: 10.17188/1266872
title: Materials Data on Dy12(MnC3)5 by Materials Project

description: Dy12(MnC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to five C+3.07- atoms to form distorted DyC5 square pyramids that share corners with three equivalent DyC5 square pyramids, edges with four equivalent DyC8 hexagonal bipyramids, and an edgeedge with one DyC5 square pyramid. There are a spread of Dy–C bond distances ranging from 2.39–2.55 Å. In the second Dy3+ site, Dy3+ is bonded to eight C+3.07- atoms to form distorted DyC8 hexagonal bipyramids that share corners with four equivalent DyC8 hexagonal bipyramids, edges with two equivalent DyC8 hexagonal bipyramids, and edges with eight equivalent DyC5 square pyramids. There are a spread of Dy–C bond distances ranging from 2.54–2.76 Å. In the third Dy3+ site, Dy3+ is bonded in a rectangular see-saw-like geometry to four C+3.07- atoms. All Dy–C bond lengths are 2.53 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.07- atoms. There is one shorter (1.79 Å) and two longer (1.90 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.78 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded to five Dy3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing CDy5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–43°. In the second C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Dy3+, one Mn2+, and one C+3.07- atom. The C–C bond length is 1.36 Å. In the third C+3.07- site, C+3.07- is bonded in a 5-coordinate geometry to four Dy3+ and one C+3.07- atom. In the fourth C+3.07- site, C+3.07- is bonded to four Dy3+ and two equivalent Mn2+ atoms to form CDy4Mn2 octahedra that share corners with four equivalent CDy4Mn2 octahedra and edges with four equivalent CDy5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–34°.
DOI: 10.17188/1266873
title: Materials Data on GdNi2 by Materials Project

description: GdNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Gd–Ni bond lengths are 2.98 Å. Ni is bonded to six equivalent Gd and six equivalent Ni atoms to form a mixture of edge, face, and corner-sharing NiGd6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å.
DOI: 10.17188/1266874
title: Materials Data on Cs2Pd(IBr2)2 by Materials Project

description: Cs2Pd(IBr2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four equivalent I1- and eight equivalent Br1- atoms. All Cs–I bond lengths are 4.43 Å. All Cs–Br bond lengths are 3.88 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.13 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.88 Å. There are four shorter (3.94 Å) and four longer (3.99 Å) I–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.
DOI: 10.17188/1266875
title: Materials Data on Tl2TeO3 by Materials Project

description: Tl2TeO3 crystallizes in the orthorhombic Pban space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.32 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Tl1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tl1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Tl1+ and one Te4+ atom.
DOI: 10.17188/1266876
title: Materials Data on La2TeI2 by Materials Project

description: La2TeI2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three La2TeI2 sheets oriented in the (0, 0, 1) direction. La2+ is bonded to three equivalent Te2- and three equivalent I1- atoms to form a mixture of corner and edge-sharing LaTe3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Te bond lengths are 3.17 Å. All La–I bond lengths are 3.32 Å. Te2- is bonded to six equivalent La2+ atoms to form edge-sharing TeLa6 octahedra. I1- is bonded in a 3-coordinate geometry to three equivalent La2+ atoms.
DOI: 10.17188/1266877
title: Materials Data on MnHgC4(SeN)4 by Materials Project

description: MnHgC4(NSe)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Mn–N bond lengths are 2.03 Å. Hg2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Hg–Se bond lengths are 2.74 Å. C4+ is bonded in a single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.81 Å. N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. Se2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1266878
title: Materials Data on NdH18C3S3(O2F)9 by Materials Project

description: Nd(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Nd(H2O)9 clusters. In each Nd(H2O)9 cluster, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.49 Å) and three longer (2.58 Å) Nd–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two equivalent H1+ atoms.
DOI: 10.17188/1266879
title: Materials Data on Ce3S3N by Materials Project

description: Ce3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and five S2- atoms. The Ce–N bond length is 2.32 Å. There are a spread of Ce–S bond distances ranging from 2.81–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one N3- and six S2- atoms. The Ce–N bond length is 2.34 Å. There are a spread of Ce–S bond distances ranging from 2.86–3.04 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Ce–N bond lengths are 2.34 Å. There are a spread of Ce–S bond distances ranging from 2.85–3.10 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with three equivalent SCe6 octahedra, corners with two equivalent NCe4 tetrahedra, and edges with two equivalent SCe6 octahedra. The corner-sharing octahedra tilt angles range from 16–44°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the second S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with three equivalent NCe4 tetrahedra, edges with four equivalent SCe6 octahedra, and edges with two equivalent NCe4 tetrahedra. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms.
DOI: 10.17188/1266880
title: Materials Data on Ba3Zn6Si4TeO20 by Materials Project

description: Ba3Zn6Si4TeO20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.83 Å) and four longer (2.84 Å) Ba–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with two equivalent TeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent ZnO4 tetrahedra and edges with four equivalent ZnO6 octahedra. There is two shorter (1.91 Å) and four longer (1.98 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+, two equivalent Zn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Zn2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one Si4+ atom.
DOI: 10.17188/1266881
title: Materials Data on KDy(PO3)4 by Materials Project

description: KDyP4O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.48 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Dy3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Dy3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Dy3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Dy3+, and one P5+ atom.
DOI: 10.17188/1266882
title: Materials Data on TePbO3 by Materials Project

description: PbTeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.22 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.26 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Te4+ atom.
DOI: 10.17188/1266883
title: Materials Data on Ga2Te3(HO2)6 by Materials Project

description: Ga2Te3(HO2)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.99 Å) and three longer (2.02 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.95 Å) and three longer (2.07 Å) Ga–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms.
DOI: 10.17188/1266884
title: Materials Data on ScP(H2O3)2 by Materials Project

description: ScP(H2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.
DOI: 10.17188/1266885
title: Materials Data on BaLiAlF6 by Materials Project

description: LiBaAlF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.22 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of Al–F bond distances ranging from 1.80–1.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+, two equivalent Ba2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+, one Ba2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+, two equivalent Ba2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom.
DOI: 10.17188/1266886
title: Materials Data on Tl2CO3 by Materials Project

description: Tl2CO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.70–2.87 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.54 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C4+ atom.