cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266100
title: Materials Data on Cs6K3GaSb4 by Materials Project

description: Cs6K3GaSb4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to four equivalent Cs1+, one K1+, and five Sb3- atoms. There are two shorter (4.15 Å) and two longer (4.17 Å) Cs–Cs bond lengths. The Cs–K bond length is 3.84 Å. There are a spread of Cs–Sb bond distances ranging from 4.08–4.27 Å. K1+ is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Sb3- atoms. There are two shorter (3.64 Å) and two longer (3.72 Å) K–Sb bond lengths. Ga3+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ga–Sb bond lengths are 2.69 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to eight equivalent Cs1+, two equivalent K1+, and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded to six equivalent Cs1+ and six equivalent K1+ atoms to form face-sharing SbCs6K6 cuboctahedra.
DOI: 10.17188/1266101
title: Materials Data on RbMgF3 by Materials Project

description: RbMgF3 is (Cubic) Perovskite-like structured and 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 F1- atoms to form RbF12 cuboctahedra that share corners with twelve RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight MgF6 octahedra. There are six shorter (2.97 Å) and six longer (2.99 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent MgF6 octahedra, faces with seven RbF12 cuboctahedra, and faces with seven MgF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Rb–F bond distances ranging from 2.92–3.09 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–F bond lengths are 2.06 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent MgF6 octahedra, faces with seven RbF12 cuboctahedra, and a faceface with one MgF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.01 Å) and three longer (2.06 Å) Mg–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four Rb1+ and two Mg2+ atoms.
DOI: 10.17188/1266102
title: Materials Data on NbSeI3 by Materials Project

description: NbSeI3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NbSeI3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five I1- atoms to form a mixture of distorted face and edge-sharing NbSe2I5 pentagonal bipyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Nb–Se bond lengths. There are a spread of Nb–I bond distances ranging from 2.78–3.00 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1266104
title: Materials Data on Rb2Hg(BSe)9 by Materials Project

description: Rb2Hg(BSe)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.68–3.94 Å. Hg1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.61–3.34 Å. There are nine inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.01 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.01 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the sixth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the seventh B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.99 Å. In the eighth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.98 Å. In the ninth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.98 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+ and two B+1.67+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+, one Hg1+, and two B+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+ and two B+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg1+, and one B+1.67+ atom. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg1+, and one B+1.67+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Hg1+, and one B+1.67+ atom.
DOI: 10.17188/1266105
title: Materials Data on TlCr5S8 by Materials Project

description: TlCr5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.39 Å) and two longer (2.41 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.36–2.52 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. Tl1+ is bonded in a 12-coordinate geometry to two equivalent Tl1+ and ten S2- atoms. Both Tl–Tl bond lengths are 3.49 Å. There are a spread of Tl–S bond distances ranging from 3.37–3.65 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom.
DOI: 10.17188/1266258
title: Materials Data on Ti(AlBr4)2 by Materials Project

description: Ti(AlBr4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Ti(AlBr4)2 ribbons oriented in the (0, 0, 1) direction. Ti2+ is bonded to six Br1- atoms to form TiBr6 octahedra that share corners with two equivalent AlBr4 tetrahedra and edges with two equivalent AlBr4 tetrahedra. There are a spread of Ti–Br bond distances ranging from 2.71–2.73 Å. Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one TiBr6 octahedra and an edgeedge with one TiBr6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Al–Br bond distances ranging from 2.27–2.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ti2+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom.
DOI: 10.17188/1266260
title: Materials Data on UCo5Si3 by Materials Project

description: UCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. U3+ is bonded to six Si4- atoms to form distorted USi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent USi6 pentagonal pyramids. There are a spread of U–Si bond distances ranging from 2.92–2.94 Å. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.24–2.38 Å. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent USi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent USi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.26–2.33 Å. In the third Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent USi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent USi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.32 Å. In the fourth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent USi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent USi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.35 Å) Co–Si bond lengths. In the fifth Co+1.80+ site, Co+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.24 Å) and two longer (2.40 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent U3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.62 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Co+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent U3+ and seven Co+1.80+ atoms.
DOI: 10.17188/1266261
title: Materials Data on Ba2SnS4 by Materials Project

description: SnBa2S4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.74 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.39–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded to four Ba2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa4Sn trigonal bipyramids.
DOI: 10.17188/1266263
title: Materials Data on Bi2Se3 by Materials Project

description: Bi2Se3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Se3 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.88 Å) and three longer (3.10 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1266264
title: Materials Data on DyC2 by Materials Project

description: DyC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted q4 geometry to ten equivalent C atoms. There are two shorter (2.46 Å) and eight longer (2.68 Å) Dy–C bond lengths. C is bonded in a 6-coordinate geometry to five equivalent Dy and one C atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1266266
title: Materials Data on Ge5Ir4 by Materials Project

description: Ir4Ge5 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.46–2.68 Å. In the second Ir site, Ir is bonded to six Ge atoms to form distorted corner-sharing IrGe6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are four shorter (2.48 Å) and two longer (2.60 Å) Ir–Ge bond lengths. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Ge atoms. All Ir–Ge bond lengths are 2.47 Å. In the fourth Ir site, Ir is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing IrGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ir–Ge bond distances ranging from 2.45–2.56 Å. In the fifth Ir site, Ir is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing IrGe6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ir–Ge bond distances ranging from 2.42–2.60 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to five Ir atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five Ir atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Ir atoms.
DOI: 10.17188/1266267
title: Materials Data on P4O9 by Materials Project

description: P4O9 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twelve tetraphosphorus nonoxide molecules. there are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All P–O bond lengths are 1.69 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P+4.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P+4.50+ atoms.
DOI: 10.17188/1266268
title: Materials Data on B by Materials Project

description: B crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are fourteen inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.65–1.86 Å. In the second B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.73–2.14 Å. In the third B site, B is bonded in a 5-coordinate geometry to five B atoms. There is two shorter (1.68 Å) and two longer (1.96 Å) B–B bond length. In the fourth B site, B is bonded in a 6-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.72–1.95 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.70–1.89 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.80 Å) and two longer (1.87 Å) B–B bond length. In the seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.75–2.03 Å. In the eighth B site, B is bonded in a 7-coordinate geometry to seven B atoms. The B–B bond length is 1.73 Å. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is two shorter (1.70 Å) and one longer (1.77 Å) B–B bond length. In the tenth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. Both B–B bond lengths are 1.80 Å. In the eleventh B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.65–1.73 Å. In the twelfth B site, B is bonded in a 7-coordinate geometry to seven B atoms. The B–B bond length is 2.04 Å. In the thirteenth B site, B is bonded in a 8-coordinate geometry to eight B atoms. In the fourteenth B site, B is bonded in a 7-coordinate geometry to seven B atoms. Both B–B bond lengths are 1.75 Å.
DOI: 10.17188/1266269
title: Materials Data on Al3(BRu2)2 by Materials Project

description: Ru4Al3B2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to six Al and two equivalent B atoms. There are four shorter (2.56 Å) and two longer (2.59 Å) Ru–Al bond lengths. Both Ru–B bond lengths are 2.16 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Al and four equivalent B atoms. There are two shorter (2.64 Å) and four longer (2.87 Å) Ru–Al bond lengths. All Ru–B bond lengths are 2.28 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. In the second Al site, Al is bonded to eight equivalent Ru and four equivalent B atoms to form distorted face-sharing AlB4Ru8 cuboctahedra. All Al–B bond lengths are 2.34 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Ru, one Al, and two equivalent B atoms. The Al–Al bond length is 2.62 Å. Both Al–B bond lengths are 2.65 Å. B is bonded in a 7-coordinate geometry to six Ru and three Al atoms.
DOI: 10.17188/1266270
title: Materials Data on Ce2(Ni7B2)3 by Materials Project

description: Ce2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded to sixteen Ni atoms to form distorted CeNi16 tetrahedra that share edges with six equivalent CeNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.53 Å) and twelve longer (2.94 Å) Ce–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent CeNi16 tetrahedra. All Ni–Ni bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to one Ce and three equivalent B atoms to form a mixture of distorted corner and edge-sharing NiCeB3 tetrahedra. All Ni–B bond lengths are 2.13 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Ce, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1266271
title: Materials Data on Co21(ReB3)2 by Materials Project

description: Co21(ReB3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Re–Co bond lengths are 2.38 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.50 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to one Re and three equivalent B atoms. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1266273
title: Materials Data on U2(Co7B2)3 by Materials Project

description: U2Co21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All U–Co bond lengths are 2.44 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded to one U and three equivalent B atoms to form a mixture of edge and corner-sharing CoUB3 tetrahedra. All Co–B bond lengths are 2.10 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.11 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1266274
title: Materials Data on Zr2(Co7B2)3 by Materials Project

description: Zr2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Zr–Co bond lengths are 2.49 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded to one Zr and three equivalent B atoms to form a mixture of corner and edge-sharing CoZrB3 tetrahedra. All Co–B bond lengths are 2.08 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.10 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.5281/zenodo.4479277
title: Soil microbial dataset, crop diversity experiment

description: This is the dataset of the corresponding study : https://www.biorxiv.org/content/10.1101/2020.11.27.401224v1