cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1303773
title: Materials Data on Li4Cr5SbO12 by Materials Project

description: Li4Cr5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with three equivalent CrO6 octahedra and edges with three equivalent SbO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.08 Å) Cr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with three OLi2Cr3 square pyramids, corners with five equivalent OLiCr2Sb trigonal pyramids, and edges with two equivalent OLiCr2Sb trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with five OLi2Cr3 square pyramids, corners with two equivalent OLiCr2Sb trigonal pyramids, and edges with seven OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with five OLi2Cr3 square pyramids, corners with two equivalent OLiCr2Sb trigonal pyramids, and edges with seven OLi2Cr3 square pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Sb5+ atom.
DOI: 10.17188/1303775
title: Materials Data on Ti3MnSb2(PO4)6 by Materials Project

description: Ti3MnSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.12 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.08 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.14 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.28 Å) Mn–O bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.43 Å) Sb–O bond lengths. In the second Sb2+ site, Sb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Sb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1303776
title: Materials Data on BaSn3 by Materials Project

description: BaSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Sn atoms to form a mixture of distorted face and corner-sharing BaSn12 cuboctahedra. There are six shorter (3.68 Å) and six longer (3.75 Å) Ba–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to four equivalent Ba and six equivalent Sn atoms. There are two shorter (3.07 Å) and four longer (3.34 Å) Sn–Sn bond lengths.
DOI: 10.17188/1303777
title: Materials Data on NaLiCu(PO3)3 by Materials Project

description: NaLiCu(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent CuO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.12–2.77 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu1+, and one P5+ atom.
DOI: 10.17188/1303778
title: Materials Data on Y2O3 by Materials Project

description: Y2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Y–O bond distances ranging from 2.26–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids.
DOI: 10.17188/1303780
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 is Rutile structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Zr–O bond lengths are 2.13 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1303781
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.24 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.26 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1303783
title: Materials Data on La2Nb2N2O5 by Materials Project

description: La2Nb2N2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to two N3- and six O2- atoms to form distorted LaN2O6 hexagonal bipyramids that share edges with six LaN2O6 hexagonal bipyramids and edges with six NbN2O4 octahedra. There are one shorter (2.29 Å) and one longer (2.75 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. In the second La3+ site, La3+ is bonded to three N3- and five O2- atoms to form distorted LaN3O5 hexagonal bipyramids that share edges with six LaN2O6 hexagonal bipyramids and edges with six NbN2O4 octahedra. There are a spread of La–N bond distances ranging from 2.31–2.77 Å. There are a spread of La–O bond distances ranging from 2.37–2.71 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form NbNO5 octahedra that share corners with six NbNO5 octahedra and edges with six LaN2O6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–48°. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 2.03–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form NbN2O4 octahedra that share corners with six NbNO5 octahedra and edges with six LaN2O6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–49°. There is one shorter (1.97 Å) and one longer (2.02 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.06–2.15 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with four equivalent OLa4 tetrahedra. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent NLa4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1303784
title: Materials Data on LiSnPCO7 by Materials Project

description: LiSnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.66 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.17 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1303785
title: Materials Data on LaTiNO2 by Materials Project

description: LaTiO2N is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.53–2.83 Å. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.54–2.80 Å. There are a spread of La–O bond distances ranging from 2.42–2.92 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 5–30°. There are a spread of Ti–N bond distances ranging from 1.91–2.03 Å. There are two shorter (2.05 Å) and one longer (2.15 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 5–26°. The Ti–N bond length is 1.87 Å. There are a spread of Ti–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two La3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ti4+ atoms.
DOI: 10.17188/1303789
title: Materials Data on La2Nb2N2O5 by Materials Project

description: La2Nb2N2O5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The La–N bond length is 2.71 Å. There are a spread of La–O bond distances ranging from 2.45–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.65 Å) and one longer (2.69 Å) La–N bond lengths. There are two shorter (2.46 Å) and two longer (2.57 Å) La–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. Both Nb–N bond lengths are 2.06 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. Both Nb–N bond lengths are 2.05 Å. There are a spread of Nb–O bond distances ranging from 1.93–2.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two Nb5+ atoms to form distorted corner-sharing OLa2Nb2 tetrahedra. In the third O2- site, O2- is bonded to three equivalent La3+ and one Nb5+ atom to form distorted corner-sharing OLa3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Nb5+ atom.
DOI: 10.17188/1303790
title: Materials Data on Li2FeS2 by Materials Project

description: Li2FeS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five FeS4 tetrahedra, corners with seven LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.55 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.45 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with six FeS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.77 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with three FeS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two LiS4 tetrahedra, and edges with two FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.55 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with nine LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and edges with two FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.40 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded to five Li1+ and one Fe2+ atom to form SLi5Fe octahedra that share corners with five SLi5Fe octahedra and an edgeedge with one SLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Fe2+ atoms. In the fourth S2- site, S2- is bonded to four Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°.
DOI: 10.17188/1303791
title: Materials Data on Ba2YI7 by Materials Project

description: Ba2YI7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with two equivalent YI6 pentagonal pyramids, edges with two equivalent BaI7 pentagonal bipyramids, edges with two equivalent YI6 pentagonal pyramids, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.35–3.60 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with two equivalent YI6 pentagonal pyramids, edges with two equivalent BaI7 pentagonal bipyramids, edges with two equivalent YI6 pentagonal pyramids, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.32–3.64 Å. Y3+ is bonded to six I1- atoms to form distorted YI6 pentagonal pyramids that share corners with four BaI7 pentagonal bipyramids and edges with four BaI7 pentagonal bipyramids. There are a spread of Y–I bond distances ranging from 3.05–3.12 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.