cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199202
title: Materials Data on CsLiBr2 by Materials Project

description: CsLiBr2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.69–4.03 Å. Li1+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing LiBr5 trigonal bipyramids. There are one shorter (2.53 Å) and four longer (2.75 Å) Li–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five equivalent Cs1+ and one Li1+ atom to form a mixture of distorted edge and corner-sharing BrCs5Li octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Li1+ atoms.
DOI: 10.17188/1199203
title: Materials Data on NdClO by Materials Project

description: NdOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Nd–O bond lengths are 2.35 Å. There are one shorter (3.12 Å) and four longer (3.19 Å) Nd–Cl bond lengths. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Nd3+ atoms.
DOI: 10.17188/1199204
title: Materials Data on Rb2SnCl6 by Materials Project

description: Rb2SnCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent SnCl6 octahedra. All Rb–Cl bond lengths are 3.68 Å. Sn4+ is bonded to six equivalent Cl1- atoms to form SnCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Sn–Cl bond lengths are 2.47 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sn4+ atom.
DOI: 10.17188/1199205
title: Materials Data on LaMg3 by Materials Project

description: LaMg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent La atoms. All Mg–Mg bond lengths are 3.25 Å. All Mg–La bond lengths are 3.25 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent La atoms. All Mg–La bond lengths are 3.75 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1199206
title: Materials Data on Cs2PtI6 by Materials Project

description: Cs2PtI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with four equivalent PtI6 octahedra. All Cs–I bond lengths are 4.16 Å. Pt4+ is bonded to six equivalent I1- atoms to form PtI6 octahedra that share faces with eight equivalent CsI12 cuboctahedra. All Pt–I bond lengths are 2.71 Å. I1- is bonded to four equivalent Cs1+ and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing ICs4Pt square pyramids.
DOI: 10.17188/1199207
title: Materials Data on YCI by Materials Project

description: YCI crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one YCI sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a 1-coordinate geometry to five equivalent C2- and three equivalent I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.72 Å. There are two shorter (3.11 Å) and one longer (3.26 Å) Y–I bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one C2- atom. The C–C bond length is 1.33 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1199208
title: Materials Data on Ba4Cl6O by Materials Project

description: Ba4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Ba–O bond length is 2.55 Å. There are three shorter (3.22 Å) and three longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Ba–O bond length is 2.54 Å. There are a spread of Ba–Cl bond distances ranging from 3.17–3.51 Å. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.
DOI: 10.17188/1199209
title: Materials Data on CsCu2Cl3 by Materials Project

description: CsCu2Cl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.70 Å. Cu1+ is bonded to four Cl1- atoms to form a mixture of edge and corner-sharing CuCl4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.49 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1199210
title: Materials Data on Pb5(SI3)2 by Materials Project

description: Pb5S2I6 crystallizes in the monoclinic C2/m 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 one S2- and six I1- atoms. The Pb–S bond length is 2.74 Å. There are a spread of Pb–I bond distances ranging from 3.24–3.90 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.73 Å) and two longer (2.83 Å) Pb–S bond lengths. Both Pb–I bond lengths are 3.58 Å. In the third Pb2+ site, Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are four shorter (3.24 Å) and two longer (3.31 Å) Pb–I bond lengths. S2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing SPb4 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Pb2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms.
DOI: 10.17188/1199211
title: Materials Data on K2PdCl6 by Materials Project

description: K2PdCl6 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, and faces with four equivalent PdCl6 octahedra. All K–Cl bond lengths are 3.53 Å. Pd4+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Pd–Cl bond lengths are 2.35 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pd4+ atom.
DOI: 10.17188/1199212
title: Materials Data on NdBrO by Materials Project

description: NdOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NdOBr sheet oriented in the (0, 0, 1) direction. Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Nd–O bond lengths are 2.34 Å. All Nd–Br bond lengths are 3.28 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms.
DOI: 10.17188/1199213
title: Materials Data on BaBrF by Materials Project

description: BaFBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent Br1- and four equivalent F1- atoms. There are four shorter (3.45 Å) and one longer (3.46 Å) Ba–Br bond lengths. All Ba–F bond lengths are 2.71 Å. Br1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ and four equivalent F1- atoms. All Br–F bond lengths are 3.51 Å. F1- is bonded to four equivalent Ba2+ and four equivalent Br1- atoms to form a mixture of edge and face-sharing FBa4Br4 tetrahedra.
DOI: 10.17188/1199214
title: Materials Data on CCl3F by Materials Project

description: CCl3F is Iron carbide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trichlorofluoromethane molecules. C4+ is bonded in a tetrahedral geometry to three Cl1- and one F1- atom. All C–Cl bond lengths are 1.77 Å. The C–F bond length is 1.37 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1199215
title: Materials Data on BiBrO by Materials Project

description: BiOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiOBr sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Br bond lengths are 3.22 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1199216
title: Materials Data on BiOF by Materials Project

description: BiOF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Bi3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Bi–O bond lengths are 2.30 Å. There are one shorter (2.70 Å) and four longer (2.84 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a 5-coordinate geometry to five equivalent Bi3+ atoms.
DOI: 10.17188/1199217
title: Materials Data on Rb2CoCl4 by Materials Project

description: Rb2CoCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.84 Å. Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.25 Å) and one longer (2.27 Å) Co–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Rb1+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Co2+ atom.
DOI: 10.17188/1199218
title: Materials Data on Cs2UCl6 by Materials Project

description: Cs2UCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with three equivalent UCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent UCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.83–3.89 Å. U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All U–Cl bond lengths are 2.63 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one U4+ atom.
DOI: 10.17188/1199219
title: Materials Data on SiCl2O by Materials Project

description: SiOCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 67777-49-5 molecule. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. Both Si–Cl bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1199220
title: Materials Data on AlBiO3 by Materials Project

description: BiAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.89 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Bi–O bond lengths are 2.68 Å. O2- is bonded in a distorted linear geometry to two equivalent Al3+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1199221
title: Materials Data on KAs4BrO6 by Materials Project

description: K(As2O3)2Br crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one hydrobromic acid molecule and one K(As2O3)2 sheet oriented in the (0, 0, 1) direction. In the K(As2O3)2 sheet, K1+ is bonded to twelve equivalent O2- atoms to form edge-sharing KO12 cuboctahedra. All K–O bond lengths are 3.17 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.84 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent As3+ atoms.
DOI: 10.17188/1199222
title: Materials Data on BiPbClO2 by Materials Project

description: PbBiO2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.47 Å. There are two shorter (3.33 Å) and two longer (3.41 Å) Pb–Cl bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.49 Å) and two longer (3.53 Å) Bi–Cl bond lengths. O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi2Pb2 tetrahedra. Cl1- is bonded in a distorted body-centered cubic geometry to four equivalent Pb2+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1199223
title: Materials Data on Ba2Cu3(ClO2)2 by Materials Project

description: Ba2Cu3O4Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.21 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with eight equivalent ClBa4 tetrahedra, corners with three equivalent OBa2Cu3 trigonal bipyramids, edges with three equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa2Cu3 trigonal bipyramids. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with sixteen equivalent OBa2Cu3 trigonal bipyramids, and edges with four equivalent ClBa4 tetrahedra.
DOI: 10.17188/1199224
title: Materials Data on ErSeClO3 by Materials Project

description: ErSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing ErCl2O5 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.19–2.35 Å. There are one shorter (2.72 Å) and one longer (2.75 Å) Er–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms.
DOI: 10.17188/1199226
title: Materials Data on SrTa2Bi2O9 by Materials Project

description: SrBi2Ta2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.08 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Ta–O bond distances ranging from 1.90–2.13 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1199228
title: Materials Data on La3Si2S8I by Materials Project

description: La3Si2S8I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.94–3.31 Å. The La–I bond length is 3.35 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.96–3.15 Å. The La–I bond length is 3.51 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. I1- is bonded in a 3-coordinate geometry to three La3+ atoms.
DOI: 10.17188/1199229
title: Materials Data on Ba2BiSbO6 by Materials Project

description: Ba2BiSbO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Bi–O bond lengths are 2.34 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Sb–O bond lengths are 2.03 Å. O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Sb5+ atom.
DOI: 10.17188/1199230
title: Materials Data on Ba2TaBiO6 by Materials Project

description: Ba2BiTaO6 is Krennerite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.11 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Ta–O bond lengths are 2.01 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Bi–O bond lengths are 2.36 Å. O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Ta5+, and one Bi3+ atom.
DOI: 10.17188/1199231
title: Materials Data on Sr2NdBiO6 by Materials Project

description: BiNdSr2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.12 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are two shorter (2.34 Å) and four longer (2.36 Å) Nd–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are two shorter (2.15 Å) and four longer (2.16 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Nd3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Nd3+, and one Bi5+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Nd3+, and one Bi5+ atom to form distorted corner-sharing OSr2NdBi tetrahedra.