cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722737
title: Materials Data on InH12S3(NO4)3 by Materials Project

description: In(SO4)3(NH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve ammonium molecules and two In(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each In(SO4)3 ribbon, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1722738
title: Materials Data on B2Mo(PbO2)6 by Materials Project

description: MoB2(PbO2)6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (1.82 Å) Mo–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.95 Å. In the second 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 2.21–2.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1722739
title: Materials Data on KMnO2 by Materials Project

description: KMnO2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form edge-sharing KO6 octahedra. There are four shorter (2.55 Å) and two longer (2.76 Å) K–O bond lengths. Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Mn3+ atoms.
DOI: 10.17188/1722740
title: Materials Data on Ho5B2(O2F3)3 by Materials Project

description: Ho5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.56 Å. There are a spread of Ho–F bond distances ranging from 2.21–2.41 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.41 Å. There are a spread of Ho–F bond distances ranging from 2.23–2.51 Å. In the third Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Ho–O bond lengths. There are a spread of Ho–F bond distances ranging from 2.28–2.64 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1722741
title: Materials Data on LiMg by Materials Project

description: LiMg is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.98 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1722742
title: Materials Data on MnFe3Sn2(PO4)6 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: 10.17188/1722743
title: Materials Data on Hf2CoRu by Materials Project

description: Hf2RuCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2RuCo ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Ru and one Co atom. The Hf–Ru bond length is 2.25 Å. The Hf–Co bond length is 2.20 Å. Ru is bonded in a linear geometry to two equivalent Hf atoms. Co is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1722744
title: Materials Data on Yb(Al5Ru)2 by Materials Project

description: Yb(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four equivalent Ru and fourteen Al atoms. All Yb–Ru bond lengths are 3.47 Å. There are a spread of Yb–Al bond distances ranging from 3.18–3.33 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.75 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to one Yb, two equivalent Ru, and two equivalent Al atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Yb, two equivalent Ru, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.03 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Ru, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Yb, two equivalent Ru, and two equivalent Al atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Yb, two equivalent Ru, and two equivalent Al atoms.
DOI: 10.17188/1722745
title: Materials Data on BiH16C4N2Cl5 by Materials Project

description: ((CH3)2NH2)2BiCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and two BiCl5 clusters. In each BiCl5 cluster, Bi3+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.62–2.90 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1722746
title: Materials Data on TbOF by Materials Project

description: TbOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing TbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Tb–O bond distances ranging from 2.17–2.22 Å. There are two shorter (2.30 Å) and one longer (2.45 Å) Tb–F bond lengths. O2- is bonded in a distorted T-shaped geometry to three equivalent Tb3+ atoms. F1- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms.
DOI: 10.17188/1722747
title: Materials Data on Ce3Ti by Materials Project

description: Ce3Ti is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to eight equivalent Ce and four equivalent Ti atoms to form distorted CeCe8Ti4 cuboctahedra that share corners with twelve equivalent CeCe8Ti4 cuboctahedra, edges with eight equivalent TiCe12 cuboctahedra, edges with sixteen equivalent CeCe8Ti4 cuboctahedra, faces with four equivalent TiCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Ti4 cuboctahedra. All Ce–Ce bond lengths are 3.28 Å. All Ce–Ti bond lengths are 3.28 Å. Ti is bonded to twelve equivalent Ce atoms to form TiCe12 cuboctahedra that share corners with twelve equivalent TiCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Ti4 cuboctahedra, faces with six equivalent TiCe12 cuboctahedra, and faces with twelve equivalent CeCe8Ti4 cuboctahedra.
DOI: 10.17188/1722748
title: Materials Data on TiMnIr2 by Materials Project

description: TiMnIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiMnIr2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Ir atoms. Both Ti–Ir bond lengths are 2.09 Å. Mn is bonded in a linear geometry to two equivalent Ir atoms. Both Mn–Ir bond lengths are 2.46 Å. Ir is bonded in a linear geometry to one Ti and one Mn atom.
DOI: 10.17188/1722749
title: Materials Data on Sr2H8PtO8 by Materials Project

description: Sr2PtH8O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Sr–H bond length is 2.74 Å. There are a spread of Sr–O bond distances ranging from 2.53–2.77 Å. Pt4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.04 Å) and two longer (2.05 Å) Pt–O bond lengths. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Pt4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Pt4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Pt4+, and one H1+ atom.
DOI: 10.17188/1722750
title: Materials Data on PuIn by Materials Project

description: PuIn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing PuPu6In6 cuboctahedra. There are four shorter (3.31 Å) and two longer (3.47 Å) Pu–Pu bond lengths. There are four shorter (3.37 Å) and two longer (3.38 Å) Pu–In bond lengths. In is bonded in a 12-coordinate geometry to six equivalent Pu and six equivalent In atoms. There are four shorter (3.31 Å) and two longer (3.47 Å) In–In bond lengths.
DOI: 10.17188/1722751
title: Materials Data on K(ThTe3)2 by Materials Project

description: K(ThTe3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Te+1.50- atoms. There are four shorter (3.63 Å) and four longer (3.74 Å) K–Te bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.21–3.28 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.28 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted corner and edge-sharing TeTh4 trigonal pyramids. In the second Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted corner and edge-sharing TeTh4 trigonal pyramids. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Te–Te bond lengths. In the fourth Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Th4+ atoms.
DOI: 10.17188/1722752
title: Materials Data on CoSeO4 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: 10.17188/1722753
title: Materials Data on TiPb2Se2ClO7F by Materials Project

description: TiPb2Se2O7ClF crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ti4+ is bonded to five O2- and one F1- atom to form corner-sharing TiO5F octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. The Ti–F bond length is 1.91 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.55–2.72 Å. The Pb–Cl bond length is 3.02 Å. In the second Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.79 Å. There are one shorter (2.93 Å) and one longer (3.13 Å) Pb–Cl bond lengths. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Pb4+, and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb4+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, one Pb4+, and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Pb4+ atoms. F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1722755
title: Materials Data on Rb2La10Co2I17 by Materials Project

description: Rb2La10Co2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to four I atoms. There are two shorter (4.18 Å) and two longer (4.30 Å) Rb–I bond lengths. There are four inequivalent La sites. In the first La site, La is bonded to one Co and five I atoms to form a mixture of edge and corner-sharing LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. The La–Co bond length is 2.90 Å. There are a spread of La–I bond distances ranging from 3.20–3.47 Å. In the second La site, La is bonded to one Co and five I atoms to form distorted LaCoI5 octahedra that share corners with five LaCo2I4 octahedra and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. The La–Co bond length is 2.76 Å. There are a spread of La–I bond distances ranging from 3.24–3.49 Å. In the third La site, La is bonded to two equivalent Co and four I atoms to form a mixture of distorted edge and corner-sharing LaCo2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.75 Å) and one longer (2.95 Å) La–Co bond lengths. There are a spread of La–I bond distances ranging from 3.40–3.59 Å. In the fourth La site, La is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The La–Co bond length is 2.63 Å. There are a spread of La–I bond distances ranging from 3.26–3.49 Å. Co is bonded to six La atoms to form edge-sharing CoLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Rb and three La atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to one Rb and two La atoms.
DOI: 10.17188/1722756
title: Materials Data on LiNi(PO3)3 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: 10.17188/1722757
title: Materials Data on Sn2H12C4Cl2O by Materials Project

description: Sn2C4H12OCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Sn2C4H12OCl2 clusters. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to two C4-, two equivalent O2-, and one Cl1- atom to form distorted edge-sharing SnC2ClO2 trigonal bipyramids. There are one shorter (2.14 Å) and one longer (2.15 Å) Sn–C bond lengths. There are one shorter (2.09 Å) and one longer (2.18 Å) Sn–O bond lengths. The Sn–Cl bond length is 2.68 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to two C4-, one O2-, and two Cl1- atoms. Both Sn–C bond lengths are 2.15 Å. The Sn–O bond length is 2.08 Å. There are one shorter (2.48 Å) and one longer (2.79 Å) Sn–Cl bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Sn4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.6084/m9.figshare.13684975.v1
title: Additional file 1 of Automated detection of colorectal tumors based on artificial intelligence

description: Additional file 1: Table S1. Descriptive statistics of study participants.