cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744657
title: Materials Data on V2TcMo by Materials Project

description: V2MoTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2MoTc ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to one Mo and one Tc atom. The V–Mo bond length is 2.18 Å. The V–Tc bond length is 2.17 Å. Mo is bonded in a linear geometry to two equivalent V atoms. Tc is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1744658
title: Materials Data on Rb3NaRe2O9 by Materials Project

description: Rb3NaRe2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with nine RbO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven RbO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Rb–O bond distances ranging from 3.05–3.30 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with twelve RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent ReO6 octahedra. There are six shorter (3.05 Å) and six longer (3.15 Å) Rb–O bond lengths. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Na–O bond lengths are 2.43 Å. Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven RbO12 cuboctahedra, and a faceface with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.80 Å) and three longer (2.05 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Re7+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Na1+, and one Re7+ atom.
DOI: 10.17188/1744659
title: Materials Data on Zr2TcNi by Materials Project

description: Zr2TcNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Ni atoms. All Zr–Tc bond lengths are 2.83 Å. All Zr–Ni bond lengths are 2.83 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1744660
title: Materials Data on Y2BeAlBO7 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: 10.17188/1744661
title: Materials Data on Li3MoN2 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: 10.17188/1744662
title: Materials Data on ErSn3 by Materials Project

description: ErSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Sn atoms to form ErSn12 cuboctahedra that share corners with four equivalent ErSn12 cuboctahedra, corners with two equivalent SnEr4Sn square pyramids, and faces with four equivalent ErSn12 cuboctahedra. There are a spread of Er–Sn bond distances ranging from 3.13–3.44 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.14–3.38 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Er and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded to four equivalent Er and one Sn atom to form distorted SnEr4Sn square pyramids that share corners with two equivalent ErSn12 cuboctahedra, corners with four equivalent SnEr4Sn square pyramids, and edges with four equivalent SnEr4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Er and seven Sn atoms. There are four shorter (3.13 Å) and two longer (3.34 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Er and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Er and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Er and four equivalent Sn atoms.
DOI: 10.17188/1744663
title: Materials Data on Rb2Nb2Si2O11 by Materials Project

description: Rb2Nb2Si2O11 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.32 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.22 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.56 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.09 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.88–2.10 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb and two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted linear geometry to one Rb and two Si atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three Rb and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb and two Nb atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two Rb, one Nb, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Nb, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Nb atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Rb and two Nb atoms.
DOI: 10.17188/1744664
title: Materials Data on Cd3Si2Pb3O10 by Materials Project

description: Cd3Pb3Si2O10 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four SiO4 tetrahedra, and faces with two equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Cd–O bond distances ranging from 2.37–2.62 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.63 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is three shorter (1.66 Å) and one longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.63 Å) and three longer (1.67 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+, two equivalent Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded to three equivalent Cd2+ and three equivalent Pb2+ atoms to form OCd3Pb3 octahedra that share corners with three equivalent OCd3Si tetrahedra and faces with two equivalent OCd3Pb3 octahedra. In the third O2- site, O2- is bonded to three equivalent Cd2+ and one Si4+ atom to form distorted corner-sharing OCd3Si tetrahedra. The corner-sharing octahedra tilt angles range from 8–64°. In the fourth O2- site, O2- is bonded to three equivalent Cd2+ and three equivalent Pb2+ atoms to form OCd3Pb3 octahedra that share corners with three equivalent OCd3Si tetrahedra and faces with two equivalent OCd3Pb3 octahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+, one Pb2+, and one Si4+ atom.
DOI: 10.17188/1744665
title: Materials Data on BeSO8 by Materials Project

description: BeO4SO4 is Tetraauricupride structured and crystallizes in the tetragonal I-4c2 space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four BeO4 clusters. In each BeO4 cluster, Be is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Be–O bond lengths are 1.61 Å. O is bonded in a distorted single-bond geometry to one Be and one O atom. The O–O bond length is 1.35 Å.
DOI: 10.17188/1744666
title: Materials Data on Sr3Pa by Materials Project

description: Sr3Pa is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent Pa atoms to form a mixture of distorted edge, face, and corner-sharing SrSr4Pa4 tetrahedra. All Sr–Sr bond lengths are 3.88 Å. All Sr–Pa bond lengths are 3.88 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent Pa atoms. All Sr–Pa bond lengths are 4.48 Å. Pa is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.
DOI: 10.17188/1744667
title: Materials Data on RbNb2PSe10 by Materials Project

description: RbNb2PSe10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se+1.40- atoms. There are a spread of Rb–Se bond distances ranging from 3.64–4.14 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.82 Å. In the second Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form distorted NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.80 Å. P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share edges with two NbSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.17–2.26 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Nb4+ and one Se+1.40- atom. The Se–Se bond length is 2.32 Å. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.36 Å. In the third Se+1.40- site, Se+1.40- is bonded in a distorted L-shaped geometry to one Rb1+, one Nb4+, and one P5+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two Nb4+ and one P5+ atom. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. In the sixth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.34 Å. In the seventh Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb4+, and one P5+ atom. In the eighth Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one P5+ atom. In the ninth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Rb1+, two Nb4+, and one Se+1.40- atom.
DOI: 10.17188/1744668
title: Materials Data on Fe2P12W by Materials Project

description: WFe2P12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. W6+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of W–P bond distances ranging from 2.48–2.57 Å. Fe3+ is bonded to six P1- atoms to form FeP6 octahedra that share corners with two equivalent FeP6 octahedra and corners with five PP3W tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–P bond distances ranging from 2.16–2.26 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Fe3+, and two P1- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one W6+ and three P1- atoms to form distorted PP3W tetrahedra that share corners with four equivalent FeP6 octahedra and corners with three equivalent PP3W tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are two shorter (2.25 Å) and one longer (2.27 Å) P–P bond lengths. In the third P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Fe3+, and two P1- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded in a distorted single-bond geometry to one Fe3+ and three P1- atoms. In the fifth P1- site, P1- is bonded to two equivalent Fe3+ and two P1- atoms to form distorted PFe2P2 tetrahedra that share a cornercorner with one FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the sixth P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Fe3+, and two P1- atoms.
DOI: 10.17188/1744669
title: Materials Data on U6Al8Fe5Si9 by Materials Project

description: U6Fe5Al8Si9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to two equivalent Fe, four Al, and six Si atoms. Both U–Fe bond lengths are 3.10 Å. There are two shorter (2.95 Å) and two longer (3.22 Å) U–Al bond lengths. There are four shorter (2.88 Å) and two longer (2.89 Å) U–Si bond lengths. In the second U site, U is bonded in a 2-coordinate geometry to three equivalent Fe, six Al, and five Si atoms. There are one shorter (2.90 Å) and two longer (3.06 Å) U–Fe bond lengths. There are a spread of U–Al bond distances ranging from 3.01–3.07 Å. There are a spread of U–Si bond distances ranging from 2.90–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent U, four equivalent Al, and four equivalent Si atoms to form distorted face-sharing FeU4Al4Si4 cuboctahedra. All Fe–Al bond lengths are 2.74 Å. All Fe–Si bond lengths are 2.48 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to three equivalent U, one Al, and four Si atoms. The Fe–Al bond length is 2.43 Å. There are a spread of Fe–Si bond distances ranging from 2.30–2.32 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent U, four Al, and four Si atoms. There are two shorter (2.90 Å) and two longer (2.98 Å) Al–Al bond lengths. There are two shorter (2.73 Å) and two longer (2.93 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent U, four Al, and four Si atoms. Both Al–Al bond lengths are 3.07 Å. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four U, two equivalent Fe, two equivalent Al, and four equivalent Si atoms. All Al–Si bond lengths are 2.60 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four U, two equivalent Fe, two equivalent Al, and four equivalent Si atoms. All Al–Si bond lengths are 2.61 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three U, three equivalent Fe, and three Al atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four U, two Fe, and three Al atoms. In the third Si site, Si is bonded to four equivalent U and eight Al atoms to form face-sharing SiU4Al8 cuboctahedra.
DOI: 10.17188/1744670
title: Materials Data on Li3Co4CuO8 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: 10.5281/zenodo.1233301
title: Wadpressine

description: NMR data file for compound Wadpressine, Bruker format. The Wadpressine.zip file contains 6 folders : * 10: <sup>1</sup>H * 11: COSY <sup>1</sup>H-<sup>1</sup>H * 12: <sup>13</sup>C-DEPT with quaternary carbons * 13: HSQC <sup>1</sup>H-<sup>13</sup>C * 14: HMBC <sup>1</sup>H-<sup>13</sup>C * 15: TOCSY <sup>1</sup>H-<sup>1</sup>H * 16: ROESY <sup>1</sup>H-<sup>1</sup>H
DOI: 10.5281/zenodo.1233300
title: Wadpressine

description: NMR data file for compound Wadpressine, Bruker format. The Wadpressine.zip file contains 6 folders : * 10: <sup>1</sup>H * 11: COSY <sup>1</sup>H-<sup>1</sup>H * 12: <sup>13</sup>C-DEPT with quaternary carbons * 13: HSQC <sup>1</sup>H-<sup>13</sup>C * 14: HMBC <sup>1</sup>H-<sup>13</sup>C * 15: TOCSY <sup>1</sup>H-<sup>1</sup>H * 16: ROESY <sup>1</sup>H-<sup>1</sup>H
DOI: 10.17188/1744672
title: Materials Data on NaFeCuSe2 by Materials Project

description: NaCuFeSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six equivalent FeSe4 tetrahedra, corners with six equivalent CuSe4 tetrahedra, edges with six equivalent NaSe6 octahedra, edges with three equivalent FeSe4 tetrahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.97 Å) and three longer (3.04 Å) Na–Se bond lengths. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent NaSe6 octahedra, corners with six equivalent FeSe4 tetrahedra, edges with three equivalent NaSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are one shorter (2.46 Å) and three longer (2.50 Å) Fe–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent NaSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with three equivalent NaSe6 octahedra, and edges with three equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are three shorter (2.47 Å) and one longer (2.52 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+, three equivalent Fe2+, and one Cu1+ atom to form distorted SeNa3Fe3Cu pentagonal bipyramids that share corners with three equivalent SeNa3FeCu3 pentagonal bipyramids and edges with twelve SeNa3Fe3Cu pentagonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Na1+, one Fe2+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeNa3FeCu3 pentagonal bipyramids.
DOI: 10.17188/1744673
title: Materials Data on Fe4As5O13 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: 10.17188/1744675
title: Materials Data on Tb3Ir2 by Materials Project

description: Tb3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.90–3.48 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.72 Å) and two longer (2.86 Å) Tb–Ir bond lengths. In the third Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.87–3.25 Å. In the fourth Tb site, Tb is bonded in a tetrahedral geometry to four equivalent Ir atoms. All Tb–Ir bond lengths are 2.91 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.79–3.45 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Tb atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Tb atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Tb atoms.
DOI: 10.17188/1744676
title: Materials Data on Co(ClO)2 by Materials Project

description: Co(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Co(OCl)2 ribbons oriented in the (0, 0, 1) direction. Co is bonded in a distorted linear geometry to two equivalent O and four equivalent Cl atoms. Both Co–O bond lengths are 1.63 Å. There are two shorter (2.38 Å) and two longer (2.45 Å) Co–Cl bond lengths. O is bonded in a single-bond geometry to one Co atom. Cl is bonded in an L-shaped geometry to two equivalent Co atoms.