cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190951
title: Materials Data on Rb9Fe2S7 by Materials Project

description: Rb9Fe2S7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.51–3.59 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.40 Å) and three longer (3.52 Å) Rb–S bond lengths. In the third Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with three equivalent RbS5 square pyramids, corners with three equivalent FeS4 tetrahedra, and faces with three equivalent RbS5 square pyramids. There are three shorter (3.37 Å) and three longer (3.68 Å) Rb–S bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Rb–S bond lengths are 3.34 Å. In the fifth Rb1+ site, Rb1+ is bonded to five S2- atoms to form distorted RbS5 square pyramids that share a cornercorner with one RbS6 octahedra, corners with six equivalent RbS5 square pyramids, a cornercorner with one FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and a faceface with one RbS6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Rb–S bond distances ranging from 3.19–3.40 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent RbS6 octahedra, corners with three equivalent RbS5 square pyramids, and edges with three equivalent RbS5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.32 Å) and one longer (2.36 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Fe–S bond lengths are 2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe+2.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe+2.50+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven Rb1+ and one Fe+2.50+ atom.
DOI: 10.17188/1190952
title: Materials Data on Rb9Fe2Se7 by Materials Project

description: Rb9Fe2Se7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.64–3.70 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.52 Å) and three longer (3.64 Å) Rb–Se bond lengths. In the third Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted RbSe6 octahedra that share corners with three equivalent RbSe5 square pyramids, corners with three equivalent FeSe4 tetrahedra, and faces with three equivalent RbSe5 square pyramids. There are three shorter (3.51 Å) and three longer (3.77 Å) Rb–Se bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All Rb–Se bond lengths are 3.47 Å. In the fifth Rb1+ site, Rb1+ is bonded to five Se2- atoms to form distorted RbSe5 square pyramids that share a cornercorner with one RbSe6 octahedra, corners with six equivalent RbSe5 square pyramids, a cornercorner with one FeSe4 tetrahedra, an edgeedge with one FeSe4 tetrahedra, and a faceface with one RbSe6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Rb–Se bond distances ranging from 3.31–3.53 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Fe–Se bond lengths are 2.37 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three equivalent RbSe6 octahedra, corners with three equivalent RbSe5 square pyramids, and edges with three equivalent RbSe5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.45 Å) and one longer (2.50 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one Fe+2.50+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Rb1+ and one Fe+2.50+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe+2.50+ atom.
DOI: 10.17188/1190960
title: Materials Data on AlAu4 by Materials Project

description: Au4Al crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to nine Au and three equivalent Al atoms. There are a spread of Au–Au bond distances ranging from 2.90–3.01 Å. There are a spread of Au–Al bond distances ranging from 2.76–3.11 Å. In the second Au site, Au is bonded in a distorted trigonal planar geometry to nine equivalent Au and three equivalent Al atoms. All Au–Al bond lengths are 2.63 Å. Al is bonded to twelve Au atoms to form a mixture of distorted face and corner-sharing AlAu12 cuboctahedra.
DOI: 10.17188/1190962
title: Materials Data on VB2 by Materials Project

description: VB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. V is bonded to twelve equivalent B atoms to form a mixture of face and edge-sharing VB12 cuboctahedra. All V–B bond lengths are 2.30 Å. B is bonded in a 9-coordinate geometry to six equivalent V and three equivalent B atoms. All B–B bond lengths are 1.73 Å.
DOI: 10.17188/1190963
title: Materials Data on La4Si2Se3O7 by Materials Project

description: La4Si2Se3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (3.01 Å) and two longer (3.06 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.58–2.71 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.03 Å) and two longer (3.05 Å) La–Se bond lengths. There are one shorter (2.44 Å) and two longer (2.56 Å) La–O bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.49 Å. In the third Se2- site, Se2- is bonded in a distorted square co-planar geometry to four equivalent La3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.
DOI: 10.17188/1190964
title: Materials Data on CdTe by Materials Project

description: CdTe crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te2- atoms. There are two shorter (2.89 Å) and two longer (2.91 Å) Cd–Te bond lengths. Te2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cd2+ atoms.
DOI: 10.17188/1190965
title: Materials Data on Zn4B6SeO12 by Materials Project

description: Zn4B6SeO12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to one Se2- and three equivalent O2- atoms. The Zn–Se bond length is 2.38 Å. All Zn–O bond lengths are 1.99 Å. B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.49 Å. Se2- is bonded in a tetrahedral geometry to four equivalent Zn2+ atoms. O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms.
DOI: 10.17188/1190966
title: Materials Data on Sr2ScF7 by Materials Project

description: Sr2ScF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.72 Å. Sc3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Sc–F bond distances ranging from 2.05–2.17 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Sc3+ atom. In the second F1- site, F1- is bonded to three Sr2+ and one Sc3+ atom to form a mixture of edge and corner-sharing FSr3Sc tetrahedra. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Sc3+ atom. In the fourth F1- site, F1- is bonded to three Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FSr3Sc tetrahedra. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Sc3+ atom. In the sixth F1- site, F1- is bonded to three Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FSr3Sc tetrahedra. In the seventh F1- site, F1- is bonded to three Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FSr3Sc tetrahedra.
DOI: 10.17188/1190967
title: Materials Data on Sc2MnSe4 by Materials Project

description: Sc2MnSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Se2- atoms to form ScSe6 octahedra that share corners with six equivalent MnSe4 tetrahedra and edges with six equivalent ScSe6 octahedra. All Sc–Se bond lengths are 2.72 Å. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with twelve equivalent ScSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mn–Se bond lengths are 2.53 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sc3+ and one Mn2+ atom.
DOI: 10.17188/1190968
title: Materials Data on SrCuP2O7 by Materials Project

description: SrCuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.13 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1190970
title: Materials Data on Al2Pb3F12 by Materials Project

description: Al2Pb3F12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Al–F bond distances ranging from 1.79–1.87 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.43–2.87 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–2.99 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.30–2.78 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb2+ atoms.
DOI: 10.17188/1190971
title: Materials Data on ErIr2 by Materials Project

description: ErIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Er–Ir bond lengths are 3.13 Å. Ir is bonded to six equivalent Er and six equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrEr6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.67 Å.
DOI: 10.17188/1190972
title: Materials Data on Rb3AlO3 by Materials Project

description: Rb3AlO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.40 Å. In the third Rb1+ site, Rb1+ is bonded to four equivalent O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent RbO4 tetrahedra. There are two shorter (2.85 Å) and two longer (3.02 Å) Rb–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent RbO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.86 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1190973
title: Materials Data on Pr3NbO7 by Materials Project

description: Pr3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Pr–O bond distances ranging from 2.33–2.71 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.77 Å) Pr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Nb5+ atom.
DOI: 10.17188/1190974
title: Materials Data on Pr3TaO7 by Materials Project

description: Pr3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.78 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Pr–O bond distances ranging from 2.33–2.74 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ta5+ atom.
DOI: 10.17188/1190975
title: Materials Data on Dy2Ru2O7 by Materials Project

description: Dy2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.46 Å) Dy–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Dy3+ atoms to form ODy4 tetrahedra that share corners with sixteen ODy4 tetrahedra and edges with six equivalent ODy2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Ru2 tetrahedra.
DOI: 10.17188/1190976
title: Materials Data on BaErCuS3 by Materials Project

description: BaErCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.54 Å. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.70 Å) and four longer (2.75 Å) Er–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ErS6 octahedra. There are two shorter (2.34 Å) and two longer (2.40 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Er3+, and one Cu1+ atom.
DOI: 10.17188/1190977
title: Materials Data on TaN by Materials Project

description: TaN crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Ta–N bond lengths are 2.63 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.11 Å. N3- is bonded to six Ta3+ atoms to form a mixture of distorted corner, edge, and face-sharing NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.