cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688330
title: Materials Data on Sm3Rh by Materials Project

description: Sm3Rh is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sm3Rh sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to two equivalent Rh atoms. Both Sm–Rh bond lengths are 2.90 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Rh atoms. There are one shorter (2.86 Å) and one longer (2.96 Å) Sm–Rh bond lengths. Rh is bonded in a 6-coordinate geometry to six Sm atoms.
DOI: 10.17188/1688331
title: Materials Data on CaSmGa3O7 by Materials Project

description: CaSmGa3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.95 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.86 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 trigonal pyramids. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two equivalent Sm3+, and one Ga3+ atom to form distorted OCaSm2Ga tetrahedra that share corners with six OCa2SmGa tetrahedra and edges with two OSm2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Sm3+, and one Ga3+ atom to form distorted OCa2SmGa tetrahedra that share corners with six OCaSm2Ga tetrahedra and edges with two OCa2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OCaSm2Ga tetrahedra and edges with two equivalent OCa2SmGa tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OSm2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Sm3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sm3+, and two Ga3+ atoms.
DOI: 10.17188/1688333
title: Materials Data on Mg2Mn3O8 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: 10.17188/1688334
title: Materials Data on CsMoP2HO9 by Materials Project

description: CsHMoO2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.25–3.60 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.21 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 corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom.
DOI: 10.17188/1688335
title: Materials Data on Li3Co4(BO3)4 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: 10.17188/1688336
title: Materials Data on CePr3 by Materials Project

description: Pr3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Ce atoms to form PrCe4Pr8 cuboctahedra that share corners with twelve equivalent PrCe4Pr8 cuboctahedra, edges with eight equivalent CePr12 cuboctahedra, edges with sixteen equivalent PrCe4Pr8 cuboctahedra, faces with four equivalent CePr12 cuboctahedra, and faces with fourteen equivalent PrCe4Pr8 cuboctahedra. All Pr–Pr bond lengths are 3.69 Å. All Pr–Ce bond lengths are 3.69 Å. Ce is bonded to twelve equivalent Pr atoms to form CePr12 cuboctahedra that share corners with twelve equivalent CePr12 cuboctahedra, edges with twenty-four equivalent PrCe4Pr8 cuboctahedra, faces with six equivalent CePr12 cuboctahedra, and faces with twelve equivalent PrCe4Pr8 cuboctahedra.
DOI: 10.17188/1688337
title: Materials Data on ScWN3 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: 10.17188/1688339
title: Materials Data on CsMo3I7 by Materials Project

description: CsMo3I7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. All Cs–I bond lengths are 3.97 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six MoI5 square pyramids and faces with six MoI5 square pyramids. There are a spread of Cs–I bond distances ranging from 4.14–4.40 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.80–2.89 Å. In the second Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.79–2.89 Å. In the third Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.80–2.89 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms.
DOI: 10.17188/1688340
title: Materials Data on Tl2CoSe2 by Materials Project

description: Co(TlSe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two cobalt molecules and one TlSe framework. In the TlSe framework, Tl1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing TlSe4 tetrahedra. All Tl–Se bond lengths are 3.13 Å. Se2- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one Se2- atom. The Se–Se bond length is 2.40 Å.
DOI: 10.17188/1688341
title: Materials Data on Pb3IF5 by Materials Project

description: Pb3IF5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three equivalent I1- and seven F1- atoms. There are two shorter (3.70 Å) and one longer (3.71 Å) Pb–I bond lengths. There are a spread of Pb–F bond distances ranging from 2.44–2.81 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three equivalent I1- and four F1- atoms. All Pb–I bond lengths are 3.37 Å. There are one shorter (2.34 Å) and three longer (2.57 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–3.06 Å. I1- is bonded in a 3-coordinate geometry to six Pb2+ and seven F1- atoms. There are a spread of I–F bond distances ranging from 3.80–3.90 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 trigonal pyramids that share corners with six FPb4 tetrahedra, corners with six equivalent FPb4 trigonal pyramids, edges with three equivalent FPb4 tetrahedra, and edges with three equivalent FPb4I3 trigonal pyramids. In the second F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with six equivalent FPb4 tetrahedra, corners with six FPb4 trigonal pyramids, edges with three equivalent FPb4I3 tetrahedra, and edges with three equivalent FPb4 trigonal pyramids. In the third F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form distorted FPb4I3 trigonal pyramids that share corners with ten FPb4 tetrahedra, edges with nine FPb4 trigonal pyramids, and a faceface with one FPb4I3 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form distorted FPb4I3 tetrahedra that share corners with ten FPb4 trigonal pyramids, edges with nine FPb4 tetrahedra, and a faceface with one FPb4I3 trigonal pyramid. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to six Pb2+ and one I1- atom.
DOI: 10.17188/1688342
title: Materials Data on Ba3GaS4Cl by Materials Project

description: Ba3GaS4Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Ba–S bond distances ranging from 3.07–3.25 Å. There are one shorter (3.17 Å) and one longer (3.76 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven S2- and two equivalent Cl1- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.66 Å. There are one shorter (3.34 Å) and one longer (3.45 Å) Ba–Cl bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. Cl1- is bonded in a 5-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1688343
title: Materials Data on Ce2SnPd2 by Materials Project

description: Ce2Pd2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Sn atoms. There are two shorter (2.89 Å) and four longer (3.07 Å) Ce–Pd bond lengths. All Ce–Sn bond lengths are 3.45 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ce, one Pd, and two equivalent Sn atoms. The Pd–Pd bond length is 2.82 Å. Both Pd–Sn bond lengths are 3.06 Å. Sn is bonded to eight equivalent Ce and four equivalent Pd atoms to form a mixture of face and corner-sharing SnCe8Pd4 cuboctahedra.
DOI: 10.17188/1688344
title: Materials Data on RbC2S2NO5F6 by Materials Project

description: (RbS2O5)2N2(CF3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of eight ammonia molecules, sixteen fluoroform molecules, and one RbS2O5 framework. In the RbS2O5 framework, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.53 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S2+ atom.
DOI: 10.17188/1688345
title: Materials Data on Li3(NiO2)4 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: 10.17188/1688346
title: Materials Data on TlHg5Br11 by Materials Project

description: Hg5TlBr11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Hg5TlBr11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.47–3.35 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Br1- atoms. There are two shorter (2.47 Å) and four longer (3.54 Å) Hg–Br bond lengths. Tl1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.48–4.08 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ and one Tl1+ atom. In the third Br1- site, Br1- is bonded to four equivalent Hg2+ and two equivalent Tl1+ atoms to form corner-sharing BrTl2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ and one Tl1+ atom.
DOI: 10.17188/1688347
title: Materials Data on Mg(NO6)2 by Materials Project

description: MgO6(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and two MgO6 clusters. In each MgO6 cluster, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.60 Å. There are three inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a 1-coordinate geometry to one Mg and one O atom.
DOI: 10.17188/1688348
title: Materials Data on VSnO3 by Materials Project

description: VSnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.13–2.28 Å. Sn2+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sn–O bond distances ranging from 2.09–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded to two equivalent V4+ and two equivalent Sn2+ atoms to form distorted corner-sharing OV2Sn2 trigonal pyramids.
DOI: 10.6084/m9.figshare.12793808
title: Opposition in times of crisis: Covid-19 in parliamentary debates

description: Replication data for: Louwerse, Tom, Ulrich Sieberer, Or Tuttnauer and Rudy Andeweg. 2021. Opposition in times of crisis: Covid-19 in parliamentary debates. <i>West European Politics. </i><br>
DOI: 10.17188/1688349
title: Materials Data on KSe by Materials Project

description: KSe crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent K1+ and six Se1- atoms. Both K–K bond lengths are 3.24 Å. There are a spread of K–Se bond distances ranging from 3.23–3.83 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent K1+ and six Se1- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.77 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 7-coordinate geometry to six K1+ and one Se1- atom. The Se–Se bond length is 2.46 Å. In the second Se1- site, Se1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Se1- atoms. Both Se–Se bond lengths are 3.02 Å.
DOI: 10.17188/1688350
title: Materials Data on PtSeS by Materials Project

description: PtSeS is Calaverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one PtSeS sheet oriented in the (0, 0, 1) direction. Pt4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form edge-sharing PtSe3S3 octahedra. All Pt–Se bond lengths are 2.51 Å. All Pt–S bond lengths are 2.44 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Pt4+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Pt4+ atoms.
DOI: 10.17188/1688353
title: Materials Data on Ba4CaZr5O15 by Materials Project

description: Ba4CaZr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm 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 four equivalent CaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.01 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one CaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are eleven shorter (2.99 Å) and one longer (3.01 Å) Ba–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent CaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.97–2.99 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.11–2.13 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.11 Å) and two longer (2.12 Å) Zr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Ca2+, and two equivalent Zr4+ atoms.