cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192688
title: Materials Data on Mg3Au by Materials Project

description: Mg3Au crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Au atoms. There are a spread of Mg–Au bond distances ranging from 2.82–3.23 Å. In the second Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.76 Å. In the fourth Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Au atoms. There are one shorter (2.84 Å) and two longer (2.90 Å) Mg–Au bond lengths. Au is bonded in a 10-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1192689
title: Materials Data on CaTiGeO5 by Materials Project

description: CaTiGeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.80–2.05 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ti4+, and one Ge4+ atom to form distorted edge-sharing OCa2TiGe tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom.
DOI: 10.17188/1192690
title: Materials Data on KNa2GaO3 by Materials Project

description: KNa2GaO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.74 Å. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, four equivalent Na1+, and one Ga3+ atom. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent Ga3+ atoms to form distorted edge-sharing OK2Na2Ga2 octahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four equivalent Na1+, and one Ga3+ atom.
DOI: 10.17188/1192691
title: Materials Data on Ba(SmTe2)2 by Materials Project

description: BaSm2Te4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.79 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Sm–Te bond distances ranging from 3.11–3.19 Å. In the second Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Sm–Te bond distances ranging from 3.12–3.18 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sm3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sm3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Sm3+ atoms.
DOI: 10.17188/1192692
title: Materials Data on K2RuO4 by Materials Project

description: K2RuO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent RuO4 tetrahedra and edges with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.74–2.86 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.36 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 19–67°. There are a spread of Ru–O bond distances ranging from 1.78–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ru6+ atom.
DOI: 10.17188/1192693
title: Materials Data on YbTe by Materials Project

description: YbTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing YbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Te bond lengths are 3.18 Å. Te2- is bonded to six equivalent Yb2+ atoms to form a mixture of edge and corner-sharing TeYb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192694
title: Materials Data on Cd4SiSe6 by Materials Project

description: Cd4SiSe6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.70–3.48 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.68–2.73 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.68–2.76 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.69–2.77 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four CdSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.28–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form distorted corner-sharing SeCd4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom.
DOI: 10.17188/1192695
title: Materials Data on K2Hg3(GeS4)2 by Materials Project

description: K2Hg3(GeS4)2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.57 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.46–2.92 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.35 Å) Hg–S bond lengths. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Hg2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom.
DOI: 10.17188/1192696
title: Materials Data on HoGe2Ir by Materials Project

description: HoIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. There are four shorter (3.23 Å) and two longer (3.29 Å) Ho–Ir bond lengths. There are a spread of Ho–Ge bond distances ranging from 2.95–3.51 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Ho–Ir bond lengths are 3.17 Å. There are a spread of Ho–Ge bond distances ranging from 3.25–3.41 Å. Ir is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.63 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ho, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Ho and two equivalent Ir atoms.
DOI: 10.17188/1192697
title: Materials Data on KCdC3(NO)3 by Materials Project

description: KCdC3(NO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to three N3- and five O2- atoms. There are two shorter (2.89 Å) and one longer (3.33 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.78–2.99 Å. Cd2+ is bonded to six N3- atoms to form edge-sharing CdN6 octahedra. There are a spread of Cd–N bond distances ranging from 2.27–2.54 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.22 Å. The C–O bond length is 1.20 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cd2+, and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, two equivalent Cd2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom.
DOI: 10.17188/1192698
title: Materials Data on ThAl by Materials Project

description: ThAl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 7-coordinate geometry to seven equivalent Al atoms. There are a spread of Th–Al bond distances ranging from 3.17–3.33 Å. Al is bonded in a 9-coordinate geometry to seven equivalent Th and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å.
DOI: 10.17188/1192699
title: Materials Data on ScRh by Materials Project

description: ScRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sc–Rh bond lengths are 2.80 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1192700
title: Materials Data on Hf2CuGe4 by Materials Project

description: CuGe4Hf2 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Cu and eight Ge atoms to form distorted HfCu4Ge8 cuboctahedra that share corners with four equivalent HfCu4Ge8 cuboctahedra, edges with four equivalent HfCu4Ge8 cuboctahedra, edges with eight equivalent CuHf4Cu4Ge4 cuboctahedra, faces with four equivalent HfCu4Ge8 cuboctahedra, and faces with four equivalent CuHf4Cu4Ge4 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.07 Å) Hf–Cu bond lengths. There are four shorter (2.80 Å) and four longer (2.87 Å) Hf–Ge bond lengths. In the second Hf site, Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.77–3.14 Å. Cu is bonded to four equivalent Hf, four equivalent Cu, and four equivalent Ge atoms to form distorted CuHf4Cu4Ge4 cuboctahedra that share corners with four equivalent CuHf4Cu4Ge4 cuboctahedra, edges with eight equivalent HfCu4Ge8 cuboctahedra, faces with four equivalent HfCu4Ge8 cuboctahedra, and faces with eight equivalent CuHf4Cu4Ge4 cuboctahedra. All Cu–Cu bond lengths are 2.69 Å. There are two shorter (2.49 Å) and two longer (2.50 Å) Cu–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Cu atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms.
DOI: 10.17188/1192701
title: Materials Data on Nb2Tl4S11 by Materials Project

description: Nb2Tl4S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven S2- atoms to form distorted face-sharing NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.32–2.80 Å. In the second Nb5+ site, Nb5+ is bonded to seven S2- atoms to form distorted face-sharing NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.31–2.82 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.34 Å. In the second Tl3+ site, Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.28 Å. In the third Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.46 Å. In the fourth Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to two S2- atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Tl–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+, two Tl3+, and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Tl3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Nb5+, two equivalent Tl3+, and one S2- atom. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+, one Tl3+, and one S2- atom. The S–S bond length is 2.09 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+, one Tl3+, and one S2- atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and one S2- atom. In the eighth S2- site, S2- is bonded to one Nb5+ and three Tl3+ atoms to form distorted edge-sharing SNbTl3 trigonal pyramids. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+, one Tl3+, and one S2- atom. The S–S bond length is 2.07 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Nb5+ and one S2- atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Nb5+ and two Tl3+ atoms.
DOI: 10.17188/1192702
title: Materials Data on Ba2SnSe3F2 by Materials Project

description: Ba2SnSe3F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to one Se2- and four equivalent F1- atoms. The Ba–Se bond length is 3.57 Å. There are three shorter (2.73 Å) and one longer (2.75 Å) Ba–F bond lengths. Sn4+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.63 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sn4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted corner and edge-sharing FBa4 tetrahedra.
DOI: 10.17188/1192703
title: Materials Data on Ta2V4Si5 by Materials Project

description: Ta2V4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ta5+ is bonded to six Si4- atoms to form distorted TaSi6 octahedra that share corners with four equivalent TaSi6 octahedra, corners with six equivalent VSi7 pentagonal bipyramids, edges with two equivalent TaSi6 octahedra, faces with two equivalent TaSi6 octahedra, and faces with four equivalent VSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–Si bond distances ranging from 2.57–2.65 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to seven Si4- atoms to form VSi7 pentagonal bipyramids that share corners with six equivalent TaSi6 octahedra, corners with six equivalent VSi7 pentagonal bipyramids, edges with three equivalent VSi7 pentagonal bipyramids, faces with four equivalent TaSi6 octahedra, and faces with two equivalent VSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–Si bond distances ranging from 2.57–2.85 Å. In the second V+2.50+ site, V+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.35–2.83 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ta5+, five V+2.50+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ta5+ and five V+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to eight V+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.58 Å.
DOI: 10.17188/1192704
title: Materials Data on LiUNbO6 by Materials Project

description: LiUNbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent NbO6 octahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of U–O bond distances ranging from 1.85–2.43 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent UO7 pentagonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nb–O bond distances ranging from 1.81–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1192705
title: Materials Data on Nb2Zn4O9 by Materials Project

description: Zn4Nb2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with six equivalent ZnO6 octahedra and a faceface with one NbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are three shorter (1.91 Å) and three longer (2.19 Å) Nb–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids and edges with three equivalent ZnO6 octahedra. There are three shorter (2.09 Å) and three longer (2.20 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.00 Å) and three longer (2.43 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing ONb2Zn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Zn2+ atoms.