cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283806
title: Materials Data on BaU(SeO4)2 by Materials Project

description: BaU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.94 Å. U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.90–2.36 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. In the second Se4+ site, Se4+ is bonded in a water-like geometry to two O2- atoms. Both Se–O bond lengths are 1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one U6+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one U6+ atom.
DOI: 10.17188/1283807
title: Materials Data on Na2MoC3SeN3 by Materials Project

description: Na2MoC3N3Se crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six N3- atoms to form distorted NaN6 octahedra that share corners with two equivalent NaSeN5 octahedra and edges with seven NaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–N bond distances ranging from 2.39–2.96 Å. In the second Na1+ site, Na1+ is bonded to five N3- and one Se2- atom to form a mixture of distorted edge and corner-sharing NaSeN5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–N bond distances ranging from 2.41–2.78 Å. The Na–Se bond length is 2.97 Å. Mo5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. There are one shorter (2.51 Å) and two longer (2.54 Å) Mo–Se bond lengths. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Na1+ and one C+1.33+ atom to form a mixture of distorted edge and corner-sharing NNa3C trigonal pyramids. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one C+1.33+ atom. Se2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Mo5+ atoms.
DOI: 10.17188/1283808
title: Materials Data on Pr2Fe14B by Materials Project

description: Pr2Fe14B is beta Plutonium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.25 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to fourteen Fe and one B atom. There are a spread of Pr–Fe bond distances ranging from 2.57–3.26 Å. The Pr–B bond length is 2.68 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Pr and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.73 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to two Pr and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–3.06 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. There are one shorter (2.35 Å) and one longer (2.52 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.11 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to four Pr and five Fe atoms. There are two shorter (2.21 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to four Pr and eight Fe atoms to form corner-sharing FePr4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a 9-coordinate geometry to nine Fe atoms. The Fe–Fe bond length is 2.54 Å. B is bonded in a 5-coordinate geometry to one Pr and four equivalent Fe atoms.
DOI: 10.17188/1283811
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one SiO2 ribbon oriented in the (1, 0, 0) direction. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1283814
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Anatase-like structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Si4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.58–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1283815
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.69–1.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1283817
title: Materials Data on SbSNF6 by Materials Project

description: SbNSF6 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four SbNSF6 ribbons oriented in the (0, 1, 0) direction. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.43 Å. S2- is bonded in a 1-coordinate geometry to one N5+ and two F1- atoms. There are one shorter (2.56 Å) and one longer (2.58 Å) S–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1283820
title: Materials Data on C2F by Materials Project

description: C2F crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of thirty-six fluoroform molecules and one hundred and eighty methane molecules.
DOI: 10.17188/1283825
title: Materials Data on Cs5Ag4C8IN8 by Materials Project

description: Cs5Ag4C8N8I crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six N3- and one I1- atom. There are a spread of Cs–N bond distances ranging from 3.15–3.61 Å. The Cs–I bond length is 3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (3.21 Å) and four longer (3.28 Å) Cs–N bond lengths. Ag1+ is bonded in a distorted linear geometry to two C2+ and one I1- atom. There are one shorter (2.06 Å) and one longer (2.07 Å) Ag–C bond lengths. The Ag–I bond length is 3.69 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Cs1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Cs1+ and one C2+ atom. I1- is bonded in a distorted hexagonal bipyramidal geometry to four equivalent Cs1+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1283828
title: Materials Data on Ho(IO3)3 by Materials Project

description: Ho(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.67 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ho3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.85 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.67 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.85 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1283830
title: Materials Data on RuOF4 by Materials Project

description: RuOF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two RuOF4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to one O2- and five F1- atoms to form corner-sharing RuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. The Ru–O bond length is 1.66 Å. There are a spread of Ru–F bond distances ranging from 1.87–2.10 Å. In the second Ru6+ site, Ru6+ is bonded to one O2- and five F1- atoms to form corner-sharing RuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. The Ru–O bond length is 1.66 Å. There are a spread of Ru–F bond distances ranging from 1.87–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ru6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ru6+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ru6+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ru6+ atoms.
DOI: 10.17188/1283831
title: Materials Data on TaO2 by Materials Project

description: TaO2 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of four TaO2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.20 Å. In the second Ta4+ site, Ta4+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.93–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Ta4+ atoms. In the third O2- site, O2- is bonded in an L-shaped geometry to two Ta4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms.
DOI: 10.17188/1283832
title: Materials Data on Al(SeCl)4 by Materials Project

description: AlCl4(Se)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of thirty-two selenium molecules and eight AlCl4 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.17 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1283835
title: Materials Data on Ce15B8N25 by Materials Project

description: Ce15B8N25 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Ce+3.40+ sites. In the first Ce+3.40+ site, Ce+3.40+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.25–2.96 Å. In the second Ce+3.40+ site, Ce+3.40+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.28–2.92 Å. In the third Ce+3.40+ site, Ce+3.40+ is bonded in a 6-coordinate geometry to four N3- atoms. There are two shorter (2.29 Å) and two longer (2.57 Å) Ce–N bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 2.30 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.45–1.50 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ce+3.40+ atoms to form corner-sharing NCe6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.40+ and one B3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.40+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three Ce+3.40+, one B3+, and one N3- atom. The N–N bond length is 1.43 Å. In the fifth N3- site, N3- is bonded to three Ce+3.40+, one B3+, and one N3- atom to form distorted NCe3BN trigonal bipyramids that share a cornercorner with one NCe6 octahedra and corners with three equivalent NCe3BN trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°.
DOI: 10.17188/1283836
title: Materials Data on Na3Mg(BO2)5 by Materials Project

description: Na3Mg(BO2)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.02 Å. Mg2+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Mg–O bond length. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded to two Na1+, one Mg2+, and one B3+ atom to form distorted corner-sharing ONa2MgB tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded to two Na1+, one Mg2+, and one B3+ atom to form distorted corner-sharing ONa2MgB tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms.
DOI: 10.17188/1283839
title: Materials Data on Re3C14NO16 by Materials Project

description: Re3NO2(CO)14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of fifty-six formaldehyde molecules and four Re3NO2 clusters. In each Re3NO2 cluster, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one O2- atom. The Re–O bond length is 2.21 Å. In the second Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one O2- atom. The Re–O bond length is 2.20 Å. In the third Re+3.67+ site, Re+3.67+ is bonded in a single-bond geometry to one N3- atom. The Re–N bond length is 2.18 Å. N3- is bonded in a trigonal planar geometry to one Re+3.67+ and two O2- atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+3.67+ and one N3- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+3.67+ and one N3- atom.