cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264760
title: Materials Data on Zr2Nb3Ge4 by Materials Project

description: Zr2Nb3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. There are one shorter (3.04 Å) and one longer (3.11 Å) Zr–Nb bond lengths. There are a spread of Zr–Ge bond distances ranging from 2.63–2.85 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.73–3.12 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four equivalent Zr and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.61–2.93 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Zr, six Nb, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Zr, four Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Zr and five Nb atoms.
DOI: 10.17188/1264761
title: Materials Data on Al2CoCl8 by Materials Project

description: CoAl2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CoAl2Cl8 ribbons oriented in the (0, 0, 1) direction. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are two shorter (2.46 Å) and four longer (2.48 Å) Co–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CoCl6 octahedra and an edgeedge with one CoCl6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.10 Å) and three longer (2.19 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Co2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Co2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Co2+ and one Al3+ atom.
DOI: 10.17188/1264762
title: Materials Data on FePCl8 by Materials Project

description: FeCl4PCl4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four [pcl4]+1 molecules and four tetrachloroiron molecules.
DOI: 10.17188/1264764
title: Materials Data on BaZrS3 by Materials Project

description: BaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 3.19–3.47 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are four shorter (2.56 Å) and two longer (2.57 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Zr4+ atoms.
DOI: 10.5517/ccdc.csd.cc23l7yx
title: CCDC 1953959: Experimental Crystal Structure Determination

description: Related Article: Daniel E. Lynch, Colin R. Reeves, Divya R. Errabelli, Darren G. Hamilton|2021|J.Mol.Struct.|1229|129768|doi:10.1016/j.molstruc.2020.129768
DOI: 10.17188/1264765
title: Materials Data on Er2Ni12P7 by Materials Project

description: Er2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent P3- atoms to form distorted ErP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent ErP6 pentagonal pyramids. All Er–P bond lengths are 2.86 Å. In the second Er3+ site, Er3+ is bonded to six equivalent P3- atoms to form distorted ErP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent ErP6 pentagonal pyramids. All Er–P bond lengths are 2.85 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three ErP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.33 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ErP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one ErP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.31 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three ErP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.33 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four ErP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one ErP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.54 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms.
DOI: 10.17188/1264766
title: Materials Data on Ca2GeS4 by Materials Project

description: GeCa2S4 is Spinel-like structured and 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 to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent GeS4 tetrahedra, edges with four CaS6 octahedra, and edges with two equivalent GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ca–S bond distances ranging from 2.79–2.90 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with eight CaS6 octahedra, corners with four equivalent GeS4 tetrahedra, edges with two equivalent CaS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ca–S bond distances ranging from 2.82–2.89 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six CaS6 octahedra and edges with three CaS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ge–S bond distances ranging from 2.22–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ge4+ atom. In the second S2- site, S2- is bonded to three Ca2+ and one Ge4+ atom to form distorted corner-sharing SCa3Ge trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ge4+ atom.
DOI: 10.5517/ccdc.csd.cc24f07v
title: CCDC 1978706: Experimental Crystal Structure Determination

description: Related Article: Pratibha Agarwal, Akhilesh Kumar, Richa, Indresh Verma, Rohan D. Erande, Julia Kłak, Antonio J. Mota, Himanshu Arora, Amit Rajput|2021|New J.Chem.|45|1203|doi:10.1039/D0NJ00484G
DOI: 10.5517/ccdc.csd.cc24f09x
title: CCDC 1978708: Experimental Crystal Structure Determination

description: Related Article: Pratibha Agarwal, Akhilesh Kumar, Richa, Indresh Verma, Rohan D. Erande, Julia Kłak, Antonio J. Mota, Himanshu Arora, Amit Rajput|2021|New J.Chem.|45|1203|doi:10.1039/D0NJ00484G
DOI: 10.5517/ccdc.csd.cc24f0by
title: CCDC 1978709: Experimental Crystal Structure Determination

description: Related Article: Pratibha Agarwal, Akhilesh Kumar, Richa, Indresh Verma, Rohan D. Erande, Julia Kłak, Antonio J. Mota, Himanshu Arora, Amit Rajput|2021|New J.Chem.|45|1203|doi:10.1039/D0NJ00484G
DOI: 10.5517/ccdc.csd.cc24f08w
title: CCDC 1978707: Experimental Crystal Structure Determination

description: Related Article: Pratibha Agarwal, Akhilesh Kumar, Richa, Indresh Verma, Rohan D. Erande, Julia Kłak, Antonio J. Mota, Himanshu Arora, Amit Rajput|2021|New J.Chem.|45|1203|doi:10.1039/D0NJ00484G
DOI: 10.17188/1264769
title: Materials Data on V4As3 by Materials Project

description: V4As3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.51 Å) and two longer (2.58 Å) V–As bond lengths. In the second V+2.25+ site, V+2.25+ is bonded to six As3- atoms to form VAs6 octahedra that share corners with eight equivalent VAs6 octahedra, corners with four equivalent VAs5 trigonal bipyramids, edges with two equivalent VAs6 octahedra, edges with four equivalent VAs5 square pyramids, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of V–As bond distances ranging from 2.45–2.56 Å. In the third V+2.25+ site, V+2.25+ is bonded to six As3- atoms to form VAs6 octahedra that share corners with six VAs6 octahedra, corners with five equivalent VAs5 square pyramids, corners with two equivalent VAs5 trigonal bipyramids, edges with two equivalent VAs6 octahedra, edges with three equivalent VAs5 trigonal bipyramids, faces with two VAs6 octahedra, and a faceface with one VAs5 square pyramid. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of V–As bond distances ranging from 2.45–2.60 Å. In the fourth V+2.25+ site, V+2.25+ is bonded to five As3- atoms to form VAs5 square pyramids that share corners with five equivalent VAs6 octahedra, a cornercorner with one VAs5 square pyramid, corners with six equivalent VAs5 trigonal bipyramids, edges with two equivalent VAs6 octahedra, edges with two equivalent VAs5 square pyramids, edges with two equivalent VAs5 trigonal bipyramids, and a faceface with one VAs6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are three shorter (2.49 Å) and two longer (2.52 Å) V–As bond lengths. In the fifth V+2.25+ site, V+2.25+ is bonded to five As3- atoms to form VAs5 trigonal bipyramids that share corners with four VAs6 octahedra, corners with six equivalent VAs5 square pyramids, edges with three equivalent VAs6 octahedra, edges with two equivalent VAs5 square pyramids, and edges with four equivalent VAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of V–As bond distances ranging from 2.51–2.56 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to six V+2.25+ atoms to form a mixture of distorted edge and corner-sharing AsV6 pentagonal pyramids. In the second As3- site, As3- is bonded to six V+2.25+ atoms to form a mixture of distorted edge, corner, and face-sharing AsV6 pentagonal pyramids. In the third As3- site, As3- is bonded in a 7-coordinate geometry to seven V+2.25+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to eight V+2.25+ atoms.
DOI: 10.17188/1264770
title: Materials Data on OsO4 by Materials Project

description: OsO4 is Silicon tetrafluoride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two OsO4 clusters. Os8+ is bonded in a tetrahedral geometry to four O2- atoms. All Os–O bond lengths are 1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom.
DOI: 10.17188/1264771
title: Materials Data on Rb2Ti6O13 by Materials Project

description: Rb2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.21 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 Å. In the third 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 1.78–2.33 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Ti4+ atoms.
DOI: 10.17188/1264772
title: Materials Data on PCF3 by Materials Project

description: F3CP crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of eight schembl16016218 molecules. C2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one F1- atom. The C–P bond length is 1.81 Å. The C–F bond length is 1.32 Å. P5+ is bonded in a 3-coordinate geometry to one C2- and two equivalent F1- atoms. Both P–F bond lengths are 1.61 Å. There are two 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 C2- atom.
DOI: 10.17188/1264774
title: Materials Data on PbI2 by Materials Project

description: PbI2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six PbI2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent I1- atoms to form edge-sharing PbI6 octahedra. All Pb–I bond lengths are 3.28 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1264775
title: Materials Data on Si4Rh3 by Materials Project

description: Rh3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Rh–Si bond distances ranging from 2.33–2.48 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Rh–Si bond distances ranging from 2.33–2.62 Å. In the third Rh site, Rh is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.62 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six Rh atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four Rh atoms. In the third Si site, Si is bonded in a 6-coordinate geometry to six Rh atoms. In the fourth Si site, Si is bonded to four Rh atoms to form a mixture of distorted corner and edge-sharing SiRh4 tetrahedra.
DOI: 10.17188/1264776
title: Materials Data on Ge2S3Br2 by Materials Project

description: Ge2S3Br2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ge2S3Br2 clusters. there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. All Ge–S bond lengths are 2.24 Å. The Ge–Br bond length is 2.31 Å. In the second Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. There are two shorter (2.24 Å) and one longer (2.25 Å) Ge–S bond lengths. The Ge–Br bond length is 2.31 Å. In the third Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. There are two shorter (2.24 Å) and one longer (2.25 Å) Ge–S bond lengths. The Ge–Br bond length is 2.31 Å. In the fourth Ge4+ site, Ge4+ is bonded to three S2- and one Br1- atom to form corner-sharing GeS3Br tetrahedra. All Ge–S bond lengths are 2.24 Å. The Ge–Br bond length is 2.31 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1264777
title: Materials Data on VCl2O (SG:71) 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: 10.17188/1264778
title: Materials Data on Ba3SrNb2O9 by Materials Project

description: Ba3SrNb2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent SrO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (3.00 Å) and six longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.08 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. All Sr–O bond lengths are 2.46 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three shorter (1.91 Å) and three longer (2.20 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and one Nb5+ atom.
DOI: 10.5517/ccdc.csd.cc25cbkg
title: CCDC 2006895: Experimental Crystal Structure Determination

description: Related Article: Anam Rubbab Pasha, Muhammad Khalid, Zahid Shafiq, Muhammad Usman Khan, Muhammad Moazzam Naseer, Muhammad Nawaz Tahir, Riaz Hussain, Ataualpa Albert Carmo Braga, Rifat Jawaria|2021|J.Mol.Struct.|1230|129852|doi:10.1016/j.molstruc.2020.129852
DOI: 10.5517/ccdc.csd.cc25cblh
title: CCDC 2006896: Experimental Crystal Structure Determination

description: Related Article: Anam Rubbab Pasha, Muhammad Khalid, Zahid Shafiq, Muhammad Usman Khan, Muhammad Moazzam Naseer, Muhammad Nawaz Tahir, Riaz Hussain, Ataualpa Albert Carmo Braga, Rifat Jawaria|2021|J.Mol.Struct.|1230|129852|doi:10.1016/j.molstruc.2020.129852
DOI: 10.17188/1264779
title: Materials Data on Ba3SrTa2O9 by Materials Project

description: Ba3SrTa2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent SrO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (3.00 Å) and six longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.81 Å) and six longer (3.07 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Sr–O bond lengths are 2.45 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent SrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (1.90 Å) and three longer (2.17 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and one Ta5+ atom.