cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280999
title: Materials Data on GaRe2(CO)9 by Materials Project

description: (Re)2Ga(CO)9 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of one hundred and forty-four formaldehyde molecules, sixteen gallium molecules, and thirty-two rhenium molecules.
DOI: 10.17188/1281001
title: Materials Data on K(MoO2)4 by Materials Project

description: K(MoO2)4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.01 Å) and four longer (3.16 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.08 Å) and four longer (3.12 Å) K–O bond lengths. There are two inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mo–O bond distances ranging from 2.07–2.15 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mo–O bond distances ranging from 2.00–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mo+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mo+3.75+ atoms.
DOI: 10.17188/1281003
title: Materials Data on GaBr2 by Materials Project

description: GaBr2 crystallizes in the trigonal R3c space group. The structure is one-dimensional and consists of nine GaBr2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Ga–Br bond distances ranging from 3.20–3.33 Å. In the second Ga2+ site, Ga2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.36–2.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Ga2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to two Ga2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Ga2+ atoms.
DOI: 10.17188/1281004
title: Materials Data on Co6Ge2(CO)19 by Materials Project

description: Co2(CO)5(Co(CO)4)2(Co(CO)3)2(Ge)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of sixteen akos016035116 molecules, sixteen germanium molecules, sixteen Co(CO)4 clusters, and eight Co2(CO)5 clusters. In each Co(CO)4 cluster, Co2+ is bonded in a trigonal pyramidal geometry to four C+0.95+ atoms. There is two shorter (1.77 Å) and two longer (1.78 Å) Co–C bond length. There are four inequivalent C+0.95+ sites. In the first C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In each Co2(CO)5 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted water-like geometry to three C+0.95+ atoms. There is two shorter (1.77 Å) and one longer (1.92 Å) Co–C bond length. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+0.95+ atoms. There is two shorter (1.77 Å) and one longer (1.89 Å) Co–C bond length. There are three inequivalent C+0.95+ sites. In the first C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.95+ site, C+0.95+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.95+ site, C+0.95+ is bonded in a distorted single-bond geometry to two Co2+ and one O2- atom. The C–O bond length is 1.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.95+ atom.
DOI: 10.17188/1281005
title: Materials Data on Sr3GaO4F by Materials Project

description: Sr3GaO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.44 Å) and four longer (2.72 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.89 Å. Both Sr–F bond lengths are 2.87 Å. Ga3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.88 Å. O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ga3+ atom. F1- is bonded to six Sr2+ atoms to form corner-sharing FSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.
DOI: 10.17188/1281006
title: Materials Data on Mo5PbO8 (SG:14) 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: 10.17188/1281008
title: Materials Data on Na2Ti9O19 by Materials Project

description: Na2Ti9O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.76 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Ti–O bond distances ranging from 1.81–2.31 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.
DOI: 10.17188/1281009
title: Materials Data on MnTeC5O6F5 by Materials Project

description: MnC5TeO6F5 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four MnC5TeO6F5 clusters. Mn2+ is bonded to five C+3.40+ and one O2- atom to form MnC5O octahedra that share a cornercorner with one TeOF5 octahedra. The corner-sharing octahedral tilt angles are 45°. There is one shorter (1.85 Å) and four longer (1.89 Å) Mn–C bond length. The Mn–O bond length is 2.08 Å. There are five inequivalent C+3.40+ sites. In the first C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. Te2- is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MnC5O octahedra. The corner-sharing octahedral tilt angles are 45°. The Te–O bond length is 1.84 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Te2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te2- atom.
DOI: 10.17188/1281010
title: Materials Data on LaFe5(GeO5)3 by Materials Project

description: LaFe5(GeO5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.77 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.89–2.17 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.48 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is two shorter (1.78 Å) and two longer (1.80 Å) Ge–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one La3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Fe3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Fe3+, and one Ge4+ atom.
DOI: 10.17188/1281011
title: Materials Data on Hf(ClO4)4 by Materials Project

description: Hf(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Hf(O4Cl)4 clusters. Hf is bonded to eight O atoms to form distorted HfO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.19–2.22 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.55 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.41 Å. In the ninth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the tenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the eleventh O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid.
DOI: 10.17188/1281013
title: Materials Data on Ru5C14(SO7)2 by Materials Project

description: RuRu4C5S2O5(CO)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, and two Ru4C5S2O5 clusters. In each Ru4C5S2O5 cluster, there are four inequivalent Ru+3.20+ sites. In the first Ru+3.20+ site, Ru+3.20+ is bonded in a distorted rectangular see-saw-like geometry to two C+1.14+ and two S2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Ru–C bond length. There are one shorter (2.52 Å) and one longer (2.54 Å) Ru–S bond lengths. In the second Ru+3.20+ site, Ru+3.20+ is bonded in a distorted rectangular see-saw-like geometry to two C+1.14+ and two S2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Ru–C bond length. Both Ru–S bond lengths are 2.52 Å. In the third Ru+3.20+ site, Ru+3.20+ is bonded in a 5-coordinate geometry to two S2- atoms. Both Ru–S bond lengths are 2.50 Å. In the fourth Ru+3.20+ site, Ru+3.20+ is bonded in a 5-coordinate geometry to two S2- atoms. Both Ru–S bond lengths are 2.50 Å. There are five inequivalent C+1.14+ sites. In the first C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.17 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ru+3.20+ and one O2- atom. The S–O bond length is 3.49 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ru+3.20+ and one O2- atom. The S–O bond length is 3.45 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom.
DOI: 10.17188/1281015
title: Materials Data on Ru7C20(SO10)2 by Materials Project

description: (Ru)2Ru5CS2O(CO)19 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of seventy-six formaldehyde molecules, eight ruthenium molecules, and four Ru5CS2O clusters. In each Ru5CS2O cluster, there are five inequivalent Ru+2.86+ sites. In the first Ru+2.86+ site, Ru+2.86+ is bonded in a distorted single-bond geometry to one S2- atom. The Ru–S bond length is 2.44 Å. In the second Ru+2.86+ site, Ru+2.86+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Ru–S bond lengths. In the third Ru+2.86+ site, Ru+2.86+ is bonded in a distorted single-bond geometry to one S2- atom. The Ru–S bond length is 2.45 Å. In the fourth Ru+2.86+ site, Ru+2.86+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.42 Å) and one longer (2.45 Å) Ru–S bond lengths. In the fifth Ru+2.86+ site, Ru+2.86+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Ru–S bond lengths. C+1.20+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ru+2.86+ and one O2- atom. The S–O bond length is 3.44 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.86+ atoms. O2- is bonded in a single-bond geometry to one C+1.20+ and one S2- atom.
DOI: 10.17188/1281017
title: Materials Data on YbCo(BO2)5 by Materials Project

description: YbCo(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.95 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.25 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. 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 1.32–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Co2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+, two equivalent Co2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+, one Co2+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Yb3+ and two B3+ atoms.