cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269315
title: Materials Data on Ba2LaSbO6 by Materials Project

description: Ba2LaSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LaO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.23 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. All La–O bond lengths are 2.36 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. All Sb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one La3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Sb5+ atom.
DOI: 10.17188/1269316
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Si4+ atoms.
DOI: 10.17188/1269318
title: Materials Data on BiSeClO3 by Materials Project

description: BiSeO3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. There are one shorter (2.73 Å) and one longer (2.95 Å) Bi–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one Se4+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1269319
title: Materials Data on EuClF by Materials Project

description: EuFCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu2+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. All Eu–Cl bond lengths are 3.10 Å. All Eu–F bond lengths are 2.52 Å. Cl1- is bonded in a 5-coordinate geometry to five equivalent Eu2+ atoms. F1- is bonded to four equivalent Eu2+ atoms to form a mixture of edge and corner-sharing FEu4 tetrahedra.
DOI: 10.17188/1269320
title: Materials Data on PCF3 by Materials Project

description: F3CP crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty trifluoromethylphosphine molecules.
DOI: 10.17188/1269321
title: Materials Data on Cs3ZnI4NO3 by Materials Project

description: Cs3ZnNO3I4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to three O2- and six I1- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.41 Å. There are a spread of Cs–I bond distances ranging from 4.08–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three O2- and six I1- atoms. There are one shorter (3.11 Å) and two longer (3.27 Å) Cs–O bond lengths. There are a spread of Cs–I bond distances ranging from 3.93–4.11 Å. Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are three shorter (2.64 Å) and one longer (2.66 Å) Zn–I bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+ and one N5+ atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Zn2+ atom.
DOI: 10.17188/1269322
title: Materials Data on UTl2(TeO4)2 by Materials Project

description: UTl2(TeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.85–2.57 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.73 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.87 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.93 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, two Tl1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+, one Tl1+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+, one Tl1+, and one Te4+ atom.
DOI: 10.17188/1269323
title: Materials Data on Rb10Si6O17 by Materials Project

description: Rb10Si6O17 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.24 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.89–3.36 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.28 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.34 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.55 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent RbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one RbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent RbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1269324
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269325
title: Materials Data on RbBe4(BO3)3 by Materials Project

description: RbBe4B3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.47 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, two Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two equivalent Be2+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Be2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, two equivalent Be2+, and one B3+ atom.
DOI: 10.17188/1269326
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269327
title: Materials Data on LaTiI5O16 by Materials Project

description: LaTiO16I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.71 Å. Ti4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.66 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 2.10 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two I5+ atoms. There are one shorter (1.97 Å) and one longer (2.37 Å) O–I bond lengths. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. There are five inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.
DOI: 10.17188/1269328
title: Materials Data on Pr(AgGe)2 by Materials Project

description: PrAg2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Ag and eight equivalent Ge atoms. All Pr–Ag bond lengths are 3.53 Å. All Pr–Ge bond lengths are 3.31 Å. Ag is bonded to four equivalent Pr, four equivalent Ag, and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing AgPr4Ag4Ge4 cuboctahedra. All Ag–Ag bond lengths are 3.07 Å. All Ag–Ge bond lengths are 2.67 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.47 Å.
DOI: 10.17188/1269329
title: Materials Data on Cs2K2TeO5 by Materials Project

description: Cs2K2TeO5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with six equivalent TeO5 trigonal bipyramids and an edgeedge with one CsO6 octahedra. There are a spread of Cs–O bond distances ranging from 2.91–3.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.25 Å) and four longer (3.47 Å) Cs–O bond lengths. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.90 Å. Te6+ is bonded to five O2- atoms to form TeO5 trigonal bipyramids that share corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. There are a spread of Te–O bond distances ranging from 1.90–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent K1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, three equivalent K1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent K1+, and one Te6+ atom.
DOI: 10.17188/1269331
title: Materials Data on LaCN2F by Materials Project

description: LaCN2F crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to six equivalent N3- and three equivalent F1- atoms. There are four shorter (2.61 Å) and two longer (2.70 Å) La–N bond lengths. There are two shorter (2.60 Å) and one longer (2.66 Å) La–F bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted single-bond geometry to three equivalent La3+ and one C4+ atom. F1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.
DOI: 10.17188/1269332
title: Materials Data on AsS2NF10 by Materials Project

description: N2(AsF6)2(SF2)4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ammonia molecules, sixteen sulfur difluoride molecules, and eight AsF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1269333
title: Materials Data on Ba3Bi2TeO9 by Materials Project

description: Ba3Bi2TeO9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.78 Å) and six longer (3.09 Å) Ba–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are three shorter (2.22 Å) and three longer (2.50 Å) Bi–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Te–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Bi3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Bi3+ atoms.