cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754564
title: Materials Data on K2Na2Eu4Ta2O13 by Materials Project

description: K2Na2Eu4Ta2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.30 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent TaO5 trigonal bipyramids and edges with two equivalent EuO7 pentagonal bipyramids. There are one shorter (2.30 Å) and four longer (2.34 Å) Na–O bond lengths. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one EuO7 pentagonal bipyramid, an edgeedge with one EuO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent TaO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.39–2.48 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.58 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent EuO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.86–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with eight ONaEu2Ta tetrahedra and edges with two equivalent OEu4 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, two Eu3+, and one Ta5+ atom to form distorted corner-sharing ONaEu2Ta tetrahedra. In the seventh O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1754565
title: Materials Data on BaVOF4 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: 10.17188/1754566
title: Materials Data on NaMo2P3O13 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: 10.17188/1754567
title: Materials Data on Li4Mn3OF11 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: 10.17188/1754568
title: Materials Data on NbV2Fe3(PO4)6 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: 10.17188/1754570
title: Materials Data on CaBiAsO5 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: 10.17188/1754571
title: Materials Data on Fe4AgXeF5 by Materials Project

description: XeFe4AgF5 crystallizes in the tetragonal I4/m space group. The structure is two-dimensional and consists of four xenon molecules and two Fe4AgF5 sheets oriented in the (0, 0, 1) direction. In each Fe4AgF5 sheet, Fe is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Fe–F bond distances ranging from 2.00–2.35 Å. Ag is bonded in a square co-planar geometry to four equivalent F atoms. All Ag–F bond lengths are 2.49 Å. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to two equivalent Fe and one Ag atom. In the second F site, F is bonded in a square co-planar geometry to four equivalent Fe atoms.
DOI: 10.17188/1754572
title: Materials Data on AsS2 by Materials Project

description: SSAs crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two SSAs ribbons oriented in the (1, 0, 1) direction. there are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S+1.50- atoms. There are a spread of As–S bond distances ranging from 2.27–2.36 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S+1.50- atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S+1.50- atoms. There are a spread of As–S bond distances ranging from 2.29–2.34 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S+1.50- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one As3+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the second S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one As3+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the third S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one As3+ and one S+1.50- atom. In the fourth S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one As3+ and one S+1.50- atom. In the fifth S+1.50- site, S+1.50- is bonded in an L-shaped geometry to two As3+ atoms. In the sixth S+1.50- site, S+1.50- is bonded in a water-like geometry to two As3+ atoms. In the seventh S+1.50- site, S+1.50- is bonded in a water-like geometry to two As3+ atoms. In the eighth S+1.50- site, S+1.50- is bonded in an L-shaped geometry to two As3+ atoms.
DOI: 10.17188/1754573
title: Materials Data on Tl2Hg3Se4 by Materials Project

description: Hg3Tl2Se4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.74 Å) and two longer (2.76 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.53–3.30 Å. Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1754574
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1754575
title: Materials Data on AcPrMg2 by Materials Project

description: Mg2AcPr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Pr atoms. All Mg–Ac bond lengths are 3.47 Å. All Mg–Pr bond lengths are 3.47 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Pr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1754576
title: Materials Data on Li2MnV3O8 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: 10.17188/1754577
title: Materials Data on Ba3(FeN2)2 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: 10.17188/1754578
title: Materials Data on AlAu3 by Materials Project

description: Au3Al is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au1- is bonded in a distorted see-saw-like geometry to four equivalent Al3+ atoms. There are two shorter (2.89 Å) and two longer (2.91 Å) Au–Al bond lengths. Al3+ is bonded to twelve equivalent Au1- atoms to form a mixture of face and corner-sharing AlAu12 cuboctahedra.
DOI: 10.17188/1754579
title: Materials Data on CaTb2Mn3O9 by Materials Project

description: CaTb2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma 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 2.33–2.74 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.69 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.62 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Tb4+, and two equivalent Mn+2.67+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Tb4+, and two equivalent Mn+2.67+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the third O2- site, O2- is bonded to two Tb4+ and two equivalent Mn+2.67+ atoms to form distorted corner-sharing OTb2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tb4+, and two Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tb4+, and two equivalent Mn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb4+, and two Mn+2.67+ atoms.
DOI: 10.17188/1754580
title: Materials Data on Bi2(Br3N)3 by Materials Project

description: (Bi)4(N2)3(Br)18 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six ammonia molecules; four bismuth, elemental molecules; and eighteen hydrobromic acid molecules.
DOI: 10.17188/1754581
title: Materials Data on Rb5Tl9 by Materials Project

description: Rb5Tl9 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to eight Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.82–4.40 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine Tl atoms. There are six shorter (4.16 Å) and three longer (4.32 Å) Rb–Tl bond lengths. In the third Rb site, Rb is bonded in a 9-coordinate geometry to one Rb and nine Tl atoms. The Rb–Rb bond length is 4.48 Å. There are a spread of Rb–Tl bond distances ranging from 3.95–4.11 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Rb and twelve Tl atoms. There are six shorter (4.32 Å) and six longer (4.43 Å) Rb–Tl bond lengths. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to five Rb and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.31–3.50 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. All Tl–Tl bond lengths are 3.44 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. There are three shorter (3.20 Å) and three longer (3.53 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 10-coordinate geometry to four Rb and six Tl atoms. All Tl–Tl bond lengths are 3.18 Å. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six Rb and four Tl atoms. The Tl–Tl bond length is 3.31 Å. In the sixth Tl site, Tl is bonded to three Rb and nine Tl atoms to form a mixture of corner and face-sharing TlRb3Tl9 cuboctahedra. There are one shorter (3.16 Å) and two longer (3.38 Å) Tl–Tl bond lengths.
DOI: 10.17188/1754583
title: Materials Data on LiDy2Pt by Materials Project

description: LiDy2Pt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. All Li–Dy bond lengths are 3.04 Å. Dy is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pt atoms. All Dy–Pt bond lengths are 3.04 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1754584
title: Materials Data on CdBiIO2 by Materials Project

description: CdBiO2I crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cd2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Cd–O bond lengths are 2.31 Å. All Cd–I bond lengths are 3.49 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–I bond lengths are 3.73 Å. O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 tetrahedra. I1- is bonded in a 8-coordinate geometry to four equivalent Cd2+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1754585
title: Materials Data on Mn6O5F7 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: 10.17188/1754586
title: Materials Data on Cs3Fe2F9 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: 10.17188/1754587
title: Materials Data on PdS3 by Materials Project

description: PdS(S)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two PdS sheets oriented in the (0, 0, 1) direction and two S sheets oriented in the (0, 0, 1) direction. In each PdS sheet, Pd2+ is bonded in a square co-planar geometry to four equivalent S+0.67- atoms. All Pd–S bond lengths are 2.37 Å. S+0.67- is bonded in a square co-planar geometry to four equivalent Pd2+ atoms. In each S sheet, S+0.67- is bonded in a square co-planar geometry to four equivalent S+0.67- atoms. All S–S bond lengths are 2.37 Å.
DOI: 10.17188/1754588
title: Materials Data on MgPH6NO5 by Materials Project

description: MgHPO4.H2ONHH2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two ammonia molecules; two hydrogen molecules; and one MgHPO4.H2O sheet oriented in the (0, 0, 1) direction. In the MgHPO4.H2O sheet, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.91–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and an edgeedge with one MgO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom.
DOI: 10.17188/1754589
title: Materials Data on ThReB4 by Materials Project

description: ThReB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 2-coordinate geometry to four equivalent Re and fourteen B atoms. There are two shorter (3.05 Å) and two longer (3.19 Å) Th–Re bond lengths. There are a spread of Th–B bond distances ranging from 2.76–2.86 Å. Re is bonded in a 10-coordinate geometry to four equivalent Th, one Re, and ten B atoms. The Re–Re bond length is 2.73 Å. There are a spread of Re–B bond distances ranging from 2.35–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to four equivalent Th, two equivalent Re, and three B atoms. There is one shorter (1.76 Å) and two longer (1.88 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Th, two equivalent Re, and three B atoms. The B–B bond length is 1.92 Å. In the third B site, B is bonded in a 3-coordinate geometry to two equivalent Th, four equivalent Re, and three B atoms. The B–B bond length is 1.71 Å.
DOI: 10.17188/1754590
title: Materials Data on K2InHgCl6 by Materials Project

description: K2HgInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent InCl6 octahedra. All K–Cl bond lengths are 3.81 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.81 Å. In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.58 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg2+, and one In2+ atom.
DOI: 10.17188/1754591
title: Materials Data on Rb(CoAs)2 by Materials Project

description: Rb(CoAs)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Rb–As bond lengths are 3.53 Å. Co+2.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.32 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Co+2.50+ atoms.
DOI: 10.17188/1754592
title: Materials Data on K3Np(MoO5)2 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: 10.17188/1754594
title: Materials Data on BaZnO5 by Materials Project

description: BaZnO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.35 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.42 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.37 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.80–1.87 Å. In the second Zn site, Zn is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.81–1.90 Å. In the third Zn site, Zn is bonded in a distorted linear geometry to three O atoms. There are two shorter (1.78 Å) and one longer (2.63 Å) Zn–O bond lengths. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ba and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Ba and two O atoms. Both O–O bond lengths are 1.35 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ba and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zn, and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one Zn atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Zn atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Zn atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one Zn atom.