cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268719
title: Materials Data on Ag3SbS3 by Materials Project

description: Ag3SbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.46 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.92 Å. Sb3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sb3+ atom.
DOI: 10.17188/1268720
title: Materials Data on Ba2Zn2ClF7 by Materials Project

description: Ba2Zn2F7Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Cl1- and six F1- atoms. There are two shorter (3.36 Å) and one longer (3.38 Å) Ba–Cl bond lengths. There are a spread of Ba–F bond distances ranging from 2.68–2.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.78–3.17 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing ZnClF5 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. The Zn–Cl bond length is 2.58 Å. There are a spread of Zn–F bond distances ranging from 2.03–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing ZnClF5 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. The Zn–Cl bond length is 2.55 Å. There are a spread of Zn–F bond distances ranging from 2.03–2.09 Å. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Zn2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom.
DOI: 10.17188/1268721
title: Materials Data on Na5Zr2F13 by Materials Project

description: Na5Zr2F13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 pentagonal pyramids that share corners with four equivalent ZrF7 pentagonal bipyramids, an edgeedge with one ZrF7 pentagonal bipyramid, and edges with two equivalent NaF6 pentagonal pyramids. There are a spread of Na–F bond distances ranging from 2.33–2.40 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.54 Å. In the third Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.33 Å) and four longer (2.63 Å) Na–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted ZrF7 pentagonal bipyramids that share a cornercorner with one ZrF7 pentagonal bipyramid, corners with four equivalent NaF6 pentagonal pyramids, and an edgeedge with one NaF6 pentagonal pyramid. There are a spread of Zr–F bond distances ranging from 2.08–2.16 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing FNa3Zr tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of corner and edge-sharing FNa3Zr tetrahedra. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1268722
title: Materials Data on Ca3Ge(ClO2)2 by Materials Project

description: Ca3GeO4Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.59 Å. There are a spread of Ca–Cl bond distances ranging from 2.83–3.24 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. Both Ca–Cl bond lengths are 2.81 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Ca2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. Cl1- is bonded in a 3-coordinate geometry to four Ca2+ atoms.
DOI: 10.17188/1268723
title: Materials Data on NbTe7Br5O by Materials Project

description: NbOBr4(Te)3Te4Br crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twelve tellurium molecules; four Te4Br clusters; and two NbOBr4 ribbons oriented in the (1, 0, 0) direction. In each Te4Br cluster, there are two inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.46 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.38 Å. Br1- is bonded in a 2-coordinate geometry to four Te+0.57+ atoms. In each NbOBr4 ribbon, Nb3+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.78 Å) and one longer (2.32 Å) Nb–O bond lengths. There are two shorter (2.57 Å) and two longer (2.58 Å) Nb–Br bond lengths. O2- is bonded in a distorted linear geometry to two equivalent Nb3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb3+ atom.
DOI: 10.17188/1268724
title: Materials Data on Sm2US5 by Materials Project

description: USm2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.65–2.86 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.05 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U4+ and two equivalent Sm3+ atoms to form distorted SSm2U2 trigonal pyramids that share corners with six SSm4U square pyramids, corners with two equivalent SSm4U trigonal bipyramids, corners with six equivalent SSm2U2 trigonal pyramids, edges with three SSm4U square pyramids, edges with two equivalent SSm4U trigonal bipyramids, and an edgeedge with one SSm2U2 trigonal pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Sm3+ atoms to form SSm4U square pyramids that share corners with four equivalent SSm4U square pyramids, corners with five equivalent SSm4U trigonal bipyramids, corners with eight equivalent SSm2U2 trigonal pyramids, edges with three SSm4U square pyramids, edges with two equivalent SSm4U trigonal bipyramids, edges with two equivalent SSm2U2 trigonal pyramids, and a faceface with one SSm4U square pyramid. In the third S2- site, S2- is bonded to one U4+ and four equivalent Sm3+ atoms to form distorted SSm4U square pyramids that share corners with eight SSm4U square pyramids, a cornercorner with one SSm4U trigonal bipyramid, corners with four equivalent SSm2U2 trigonal pyramids, an edgeedge with one SSm4U square pyramid, edges with four equivalent SSm4U trigonal bipyramids, edges with four equivalent SSm2U2 trigonal pyramids, and a faceface with one SSm4U square pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Sm3+ atoms to form distorted SSm4U trigonal bipyramids that share corners with six SSm4U square pyramids, corners with four equivalent SSm4U trigonal bipyramids, corners with four equivalent SSm2U2 trigonal pyramids, edges with six SSm4U square pyramids, and edges with four equivalent SSm2U2 trigonal pyramids.
DOI: 10.17188/1268725
title: Materials Data on Rh7(PbO5)3 by Materials Project

description: Pb3Rh7O15 is Marcasite-derived structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Rh+3.43+ sites. In the first Rh+3.43+ site, Rh+3.43+ is bonded to six O2- atoms to form a mixture of corner and face-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are three shorter (2.04 Å) and three longer (2.10 Å) Rh–O bond lengths. In the second Rh+3.43+ site, Rh+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.02 Å) and four longer (2.05 Å) Rh–O bond lengths. In the third Rh+3.43+ site, Rh+3.43+ is bonded to six equivalent O2- atoms to form edge-sharing RhO6 octahedra. All Rh–O bond lengths are 2.05 Å. In the fourth Rh+3.43+ site, Rh+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Rh–O bond lengths are 2.04 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.43 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.43 Å) and four longer (2.71 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Rh+3.43+ and one Pb2+ atom to form distorted corner-sharing ORh3Pb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.43+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rh+3.43+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.43+ atoms.
DOI: 10.17188/1268726
title: Materials Data on BSBr by Materials Project

description: BSBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclo-1,3,5-trithia-2,4,6-triborane, 2,4,6-tribromo- molecules. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. Both B–S bond lengths are 1.80 Å. The B–Br bond length is 1.93 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. There is one shorter (1.80 Å) and one longer (1.81 Å) B–S bond length. The B–Br bond length is 1.93 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. There is one shorter (1.80 Å) and one longer (1.81 Å) B–S bond length. The B–Br bond length is 1.93 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1268727
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1268728
title: Materials Data on Ga2S5N5Cl7 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: 10.17188/1268729
title: Materials Data on V3S by Materials Project

description: V3S crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a distorted bent 150 degrees geometry to two equivalent S atoms. Both V–S bond lengths are 2.36 Å. In the second V site, V is bonded in a distorted bent 150 degrees geometry to two equivalent S atoms. Both V–S bond lengths are 2.36 Å. In the third V site, V is bonded to four equivalent S atoms to form a mixture of distorted edge and corner-sharing VS4 tetrahedra. All V–S bond lengths are 2.39 Å. S is bonded in a 8-coordinate geometry to eight V atoms.
DOI: 10.17188/1268730
title: Materials Data on Ba2NdAlO5 by Materials Project

description: Ba2NdAlO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.21 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with two equivalent NdO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nd–O bond distances ranging from 2.31–2.53 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–65°. There is three shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Nd3+ atoms to form distorted face-sharing OBa4Nd2 octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Nd3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Nd3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Nd3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Nd3+, and one Al3+ atom.
DOI: 10.17188/1268731
title: Materials Data on Sr2MnCu2(SO)2 by Materials Project

description: Sr2MnCu2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.23 Å. All Sr–O bond lengths are 2.63 Å. Mn2+ is bonded in a square co-planar geometry to two equivalent S2- and four equivalent O2- atoms. Both Mn–S bond lengths are 3.06 Å. All Mn–O bond lengths are 2.05 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.45 Å. S2- is bonded in a 9-coordinate geometry to four equivalent Sr2+, one Mn2+, and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1268732
title: Materials Data on CsNb(PO4)2 by Materials Project

description: CsNb(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.47 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.97 Å) and four longer (2.01 Å) Nb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom.
DOI: 10.17188/1268733
title: Materials Data on SbS(BrF2)3 by Materials Project

description: SbS(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SbS(BrF2)3 sheet oriented in the (1, 0, 0) direction. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. S2- is bonded in a 6-coordinate geometry to three Br1+ and three F1- atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 2.91–3.28 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1268734
title: Materials Data on PNF2 by Materials Project

description: PNF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PNF2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.56 Å. Both P–F bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.55 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1268735
title: Materials Data on NbS2 by Materials Project

description: NbS2 is Molybdenite-like structured and crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one NbS2 sheet oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1268736
title: Materials Data on YbTaO4 by Materials Project

description: YbTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.47 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.89–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Ta5+ atom.