cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283220
title: Materials Data on SrCd2 by Materials Project

description: SrCd2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.52–3.72 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.17 Å.
DOI: 10.17188/1283221
title: Materials Data on BaLa2MnS5 by Materials Project

description: BaLa2MnS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. All Ba–S bond lengths are 3.44 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.13 Å. Mn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Mn–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent La3+, and one Mn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form corner-sharing SBa2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.
DOI: 10.17188/1283224
title: Materials Data on YbTi2CdO6F by Materials Project

description: YbTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded to six O2- and two equivalent F1- atoms to form distorted YbO6F2 hexagonal bipyramids that share edges with two equivalent YbO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Yb–O bond lengths. Both Yb–F bond lengths are 2.19 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent CdO6F2 hexagonal bipyramids, and edges with four equivalent YbO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent YbO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There is four shorter (1.96 Å) and two longer (1.98 Å) Ti–O bond length. Cd2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CdO6F2 hexagonal bipyramids that share edges with two equivalent CdO6F2 hexagonal bipyramids, edges with four equivalent YbO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.51 Å) and four longer (2.56 Å) Cd–O bond lengths. Both Cd–F bond lengths are 2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Ti4+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms. F1- is bonded to two equivalent Yb3+ and two equivalent Cd2+ atoms to form corner-sharing FYb2Cd2 tetrahedra.
DOI: 10.17188/1283225
title: Materials Data on K4BaTa6(Si2O13)2 by Materials Project

description: K4BaTa6(Si2O13)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to fifteen O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.33 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.30 Å. Ba2+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–3.28 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ba2+, one Ta5+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ba2+, one Ta5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four K1+, one Ta5+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent K1+, one Ba2+, and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent K1+, one Ba2+, and two equivalent Ta5+ atoms.
DOI: 10.17188/1283226
title: Materials Data on Na3Pb2S3ClO12 by Materials Project

description: Na3Pb2(SO4)3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.15 Å. Both Na–Cl bond lengths are 3.17 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.99 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.27 Å. Both Pb–Cl bond lengths are 3.05 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.00 Å. Both Pb–Cl bond lengths are 3.13 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Pb2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Pb2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Pb2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Pb2+, and one S6+ atom. Cl1- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four Pb2+ atoms.
DOI: 10.17188/1283227
title: Materials Data on K2ErTi(PO4)3 by Materials Project

description: K2ErTi(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.98 Å) and three longer (3.24 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.11 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.19 Å) Er–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.04 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ErO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–41°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one K1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1283237
title: Materials Data on RbBiF3 by Materials Project

description: RbBiF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.73–3.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.73–3.09 Å. There are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Bi–F bond distances ranging from 2.23–2.51 Å. In the second Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Bi–F bond distances ranging from 2.22–2.59 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Rb1+ and one Bi2+ atom to form a mixture of distorted edge and corner-sharing FRb3Bi tetrahedra. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Rb1+ and two Bi2+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Rb1+ and two Bi2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and one Bi2+ atom. In the fifth F1- site, F1- is bonded to three Rb1+ and one Bi2+ atom to form a mixture of distorted edge and corner-sharing FRb3Bi tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and one Bi2+ atom.
DOI: 10.17188/1283241
title: Materials Data on ZrCuF3 by Materials Project

description: ZrCuF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ZrCuF3 sheets oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Zr–F bond distances ranging from 1.96–2.50 Å. Cu1+ is bonded in a 2-coordinate geometry to two F1- atoms. There are one shorter (2.15 Å) and one longer (2.49 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one Cu1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr2+ and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr2+ atom.
DOI: 10.17188/1283244
title: Materials Data on ScCuSe2 by Materials Project

description: ScCuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Se2- atoms to form ScSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with six ScSe6 octahedra, and edges with three CuSe4 tetrahedra. There are a spread of Sc–Se bond distances ranging from 2.68–2.81 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form ScSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with six ScSe6 octahedra, and edges with three CuSe4 tetrahedra. There are a spread of Sc–Se bond distances ranging from 2.71–2.76 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six ScSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, edges with three ScSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are three shorter (2.43 Å) and one longer (2.48 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six ScSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, edges with three ScSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Cu–Se bond distances ranging from 2.42–2.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Sc3+ and two Cu1+ atoms to form a mixture of corner and edge-sharing SeSc3Cu2 square pyramids. In the second Se2- site, Se2- is bonded to three Sc3+ and two Cu1+ atoms to form a mixture of corner and edge-sharing SeSc3Cu2 square pyramids. In the third Se2- site, Se2- is bonded to three Sc3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSc3Cu2 square pyramids. In the fourth Se2- site, Se2- is bonded to three Sc3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSc3Cu2 square pyramids.
DOI: 10.17188/1283246
title: Materials Data on Cs3MoC6(SN2)3 by Materials Project

description: (Cs)3MoC6(N2S)3 crystallizes in the hexagonal P-6m2 space group. The structure is one-dimensional and consists of three cesium molecules and one MoC6(N2S)3 ribbon oriented in the (0, 0, 1) direction. In the MoC6(N2S)3 ribbon, Mo5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent N3- atoms. All Mo–N bond lengths are 2.07 Å. C+2.67+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.84 Å. N3- is bonded in a linear geometry to one Mo5+ and one C+2.67+ atom. S2- is bonded in a distorted bent 150 degrees geometry to two equivalent C+2.67+ atoms.
DOI: 10.17188/1283250
title: Materials Data on Ca(InTe2)2 by Materials Project

description: CaIn2Te4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Ca–Te bond lengths are 3.50 Å. In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.84 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent In3+ atoms.
DOI: 10.17188/1283251
title: Materials Data on K2I2O3 by Materials Project

description: K2O3I2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.28 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two I2+ atoms. There are one shorter (2.08 Å) and one longer (2.23 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four K1+ and one I2+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two I2+ atoms. There are one shorter (1.96 Å) and one longer (2.58 Å) O–I bond lengths. There are two inequivalent I2+ sites. In the first I2+ site, I2+ is bonded in a bent 150 degrees geometry to two O2- atoms. In the second I2+ site, I2+ is bonded in a T-shaped geometry to three O2- atoms.
DOI: 10.17188/1283252
title: Materials Data on PbO by Materials Project

description: PbO crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Pb2+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing PbO4 tetrahedra. All Pb–O bond lengths are 2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Pb2+ atoms.
DOI: 10.17188/1283253
title: Materials Data on Gd2CdS4 by Materials Project

description: Gd2CdS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Gd–S bond distances ranging from 2.75–3.22 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.69 Å) and four longer (3.24 Å) Cd–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent Cd2+ atoms.
DOI: 10.5281/zenodo.4479887
title: Large-scale tandem mass spectrum clustering using fast nearest neighbor searching — Clustering output

description: Spectrum clustering output files for falcon, MS-Cluster, and spectra-cluster. The hyperparameters used are the following:<br> - falcon: eps 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35<br> - MS-Cluster: mixture-prob 0.0001, 0.001, 0.005, 0.01, 0.05, 0.1, 0.2; num-rounds 3<br> - spectra-cluster: threshold_start 1; threshold_end 0.99999, 0.9999, 0.99, 0.99, 0.95, 0.9, 0.8, 0.7; rounds 3
DOI: 10.17188/1283258
title: Materials Data on Cr(InS2)2 by Materials Project

description: Cr(InS2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.45 Å) and four longer (2.48 Å) Cr–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are two shorter (2.58 Å) and two longer (2.60 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. All In–S bond lengths are 2.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cr2+ and three In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Cr2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SCr2In2 trigonal pyramids.
DOI: 10.17188/1283259
title: Materials Data on MgTi3Nb2(PbO3)6 by Materials Project

description: MgTi3Nb2(PbO3)6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.06 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one MgO6 octahedra, faces with three equivalent NbO6 octahedra, and faces with four TiO6 octahedra. All Pb–O bond lengths are 2.84 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are three shorter (2.80 Å) and nine longer (2.84 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.84–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ti4+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Mg2+, one Nb5+, and four Pb2+ atoms.