cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264862
title: Materials Data on As3Ir by Materials Project

description: IrAs3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent As1- atoms to form IrAs6 octahedra that share corners with six equivalent IrAs6 octahedra and corners with twelve equivalent AsAs2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Ir–As bond lengths are 2.48 Å. As1- is bonded to two equivalent Ir3+ and two equivalent As1- atoms to form AsAs2Ir2 tetrahedra that share corners with four equivalent IrAs6 octahedra, corners with ten equivalent AsAs2Ir2 tetrahedra, and an edgeedge with one AsAs2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.51 Å) and one longer (2.62 Å) As–As bond lengths.
DOI: 10.17188/1264863
title: Materials Data on Eu3BrO4 by Materials Project

description: Eu3O4Br crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Eu–O bond distances ranging from 2.26–2.36 Å. Both Eu–Br bond lengths are 3.25 Å. In the second Eu3+ site, Eu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Eu–O bond distances ranging from 2.28–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Eu3+ atoms. In the third O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of distorted corner and edge-sharing OEu4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Eu3+ atoms.
DOI: 10.17188/1264865
title: Materials Data on CsCuF4 by Materials Project

description: CsCuF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.05 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.78 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Cu3+ atom.
DOI: 10.17188/1264866
title: Materials Data on CrTe3 by Materials Project

description: CrTe3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CrTe3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cr–Te bond distances ranging from 2.72–2.75 Å. In the second Cr6+ site, Cr6+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cr–Te bond distances ranging from 2.73–2.76 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the second Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Cr6+ atoms. In the third Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Cr6+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Cr6+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Cr6+ atoms.
DOI: 10.17188/1264867
title: Materials Data on Ba3SnP3 by Materials Project

description: Ba3SnP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ba–P bond distances ranging from 3.30–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.15–3.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.19–3.80 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.52–2.57 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to six Ba2+ and one Sn3+ atom to form a mixture of distorted corner, edge, and face-sharing PBa6Sn pentagonal bipyramids. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven Ba2+ and one Sn3+ atom. In the third P3- site, P3- is bonded to six Ba2+ and one Sn3+ atom to form a mixture of distorted corner, edge, and face-sharing PBa6Sn pentagonal bipyramids.
DOI: 10.17188/1264868
title: Materials Data on NbTeI3 by Materials Project

description: NbTeI3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Te2- and five I1- atoms to form a mixture of distorted edge and face-sharing NbTe2I5 pentagonal bipyramids. There are one shorter (2.80 Å) and one longer (2.90 Å) Nb–Te bond lengths. There are a spread of Nb–I bond distances ranging from 2.80–3.00 Å. Te2- is bonded in a 9-coordinate geometry to two equivalent Nb5+, one Te2-, and six I1- atoms. The Te–Te bond length is 2.72 Å. There are a spread of Te–I bond distances ranging from 3.64–4.49 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ and one Te2- atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Nb5+ and three equivalent Te2- atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two equivalent Te2- atoms.
DOI: 10.17188/1264869
title: Materials Data on Hg2AsF6 by Materials Project

description: Hg2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg2AsF6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Hg2+ and two F1- atoms. The Hg–Hg bond length is 2.75 Å. There are one shorter (2.78 Å) and one longer (2.93 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Hg2+ and two F1- atoms. The Hg–Hg bond length is 2.69 Å. There are one shorter (2.98 Å) and one longer (3.07 Å) Hg–F bond lengths. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom.
DOI: 10.17188/1264870
title: Materials Data on UPCl10 by Materials Project

description: UCl6PCl4 is Tungsten Carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two hexachlorouranium molecules.
DOI: 10.17188/1264871
title: Materials Data on CoHgC4(SN)4 by Materials Project

description: CoHgC4(NS)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Co2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Co–N bond lengths are 1.91 Å. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.63 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Co2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1264872
title: Materials Data on Pb5(IF4)2 by Materials Project

description: Pb5(IF4)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three equivalent I1- and seven F1- atoms. All Pb–I bond lengths are 3.78 Å. There are a spread of Pb–F bond distances ranging from 2.42–2.77 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent I1- and seven F1- atoms. All Pb–I bond lengths are 3.35 Å. There are a spread of Pb–F bond distances ranging from 2.55–3.03 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three equivalent I1- and seven F1- atoms. All Pb–I bond lengths are 3.87 Å. There are a spread of Pb–F bond distances ranging from 2.44–2.73 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.82 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three equivalent I1- and four F1- atoms. All Pb–I bond lengths are 3.33 Å. There are one shorter (2.34 Å) and three longer (2.59 Å) Pb–F bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 9-coordinate geometry to six Pb2+ and three equivalent F1- atoms. All I–F bond lengths are 3.67 Å. In the second I1- site, I1- is bonded in a 12-coordinate geometry to six Pb2+ and six F1- atoms. All I–F bond lengths are 3.81 Å. There are eight 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 four FPb4I3 tetrahedra, corners with six equivalent FPb4 trigonal pyramids, and edges with three equivalent FPb4 trigonal pyramids. In the second 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 FPb4I3 tetrahedra, and a faceface with one FPb4I3 trigonal pyramid. In the third F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form a mixture of distorted face, edge, and corner-sharing FPb4I3 trigonal pyramids. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 trigonal pyramids that share corners with six FPb4I3 tetrahedra, corners with six equivalent FPb4 trigonal pyramids, edges with three equivalent FPb4 tetrahedra, and edges with three equivalent FPb4 trigonal pyramids. In the fifth 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 sixth F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form distorted edge-sharing FPb4I3 tetrahedra. In the seventh F1- site, F1- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1264873
title: Materials Data on Ti(TlS)4 by Materials Project

description: Tl4TiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ti–S bond distances ranging from 2.26–2.29 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.98–3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.86 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.77 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ti4+ and four Tl1+ atoms to form distorted corner-sharing STiTl4 trigonal bipyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and four Tl1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and five Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and five Tl1+ atoms.
DOI: 10.17188/1264874
title: Materials Data on Ti(TlSe)4 by Materials Project

description: Ti(TlSe)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ti–Se bond distances ranging from 2.40–2.42 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.93 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.91 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.83 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.58 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ti4+ and four Tl1+ atoms to form distorted corner-sharing SeTiTl4 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and four Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and six Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and six Tl1+ atoms.
DOI: 10.17188/1264875
title: Materials Data on KDy2Cl7 by Materials Project

description: KDy2Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.27–3.78 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.69–2.74 Å. In the second Dy3+ site, Dy3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.69–2.78 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Dy3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Dy3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Dy3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Dy3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two Dy3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Dy3+ atoms.
DOI: 10.17188/1264876
title: Materials Data on SeBr by Materials Project

description: SeBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four selenium bromide (se2br2) molecules. there are two inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to one Se and one Br atom. The Se–Se bond length is 2.24 Å. The Se–Br bond length is 2.42 Å. In the second Se site, Se is bonded in a water-like geometry to one Se and one Br atom. The Se–Br bond length is 2.44 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Se atom. In the second Br site, Br is bonded in a single-bond geometry to one Se atom.
DOI: 10.17188/1264877
title: Materials Data on Na2Li3GaO4 by Materials Project

description: Na2Li3GaO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, edges with four equivalent NaO6 octahedra, an edgeedge with one GaO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Na–O bond distances ranging from 2.45–2.72 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, edges with six NaO6 octahedra, edges with two equivalent GaO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six NaO6 octahedra, corners with two equivalent GaO4 tetrahedra, corners with four LiO4 tetrahedra, edges with three NaO6 octahedra, an edgeedge with one GaO4 tetrahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six NaO6 octahedra, corners with two equivalent GaO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, edges with three NaO6 octahedra, an edgeedge with one GaO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–80°. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six NaO6 octahedra, corners with six LiO4 tetrahedra, edges with three NaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–82°. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, three Li1+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, three Li1+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, three Li1+, and one Ga3+ atom.
DOI: 10.17188/1264878
title: Materials Data on LiReO4 by Materials Project

description: LiReO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five ReO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six ReO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.07–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six ReO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with five LiO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four LiO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the third Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three LiO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–52°. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Re7+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Re7+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one Re7+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom.
DOI: 10.17188/1264879
title: Materials Data on Ba3SrNb2O9 by Materials Project

description: Ba3SrNb2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are three shorter (2.80 Å) and six longer (3.06 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.72 Å) and three longer (2.84 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Sr–O bond lengths are 2.47 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are three shorter (1.92 Å) and three longer (2.19 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OBa3Nb2 square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Nb5+ atom.