cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193351
title: Materials Data on K4SiO4 by Materials Project

description: K4SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and an edgeedge with one KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.60–2.70 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.25 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.14 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.90 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent KO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Si4+ atom.
DOI: 10.17188/1193352
title: Materials Data on Ba3YRu2O9 by Materials Project

description: Ba3YRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.91–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent YO6 octahedra, and faces with six equivalent RuO6 octahedra. All Ba–O bond lengths are 2.98 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Y–O bond lengths are 2.23 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.97 Å) and three longer (2.05 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms.
DOI: 10.17188/1193353
title: Materials Data on AgPO3 by Materials Project

description: AgPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.85 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.70 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom.
DOI: 10.17188/1193354
title: Materials Data on CsLiBeF4 by Materials Project

description: CsLiBeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.68 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.90 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There is one shorter (1.56 Å) and three longer (1.57 Å) Be–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one Be2+ atom. In the second F1- site, F1- is bonded in a linear geometry to three equivalent Cs1+, one Li1+, and one Be2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Li1+, and one Be2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Li1+, and one Be2+ atom.
DOI: 10.17188/1193355
title: Materials Data on Sr3TbRhO6 by Materials Project

description: Sr3TbRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.77 Å. Tb3+ is bonded to six equivalent O2- atoms to form distorted TbO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Tb–O bond lengths are 2.30 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent TbO6 pentagonal pyramids. All Rh–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Sr2+, one Tb3+, and one Rh3+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4TbRh octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1193356
title: Materials Data on Y5(FeTe)2 by Materials Project

description: Y5(FeTe)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to three Fe and four equivalent Te atoms. There are one shorter (2.82 Å) and two longer (2.94 Å) Y–Fe bond lengths. There are two shorter (3.31 Å) and two longer (3.35 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Fe and three equivalent Te atoms. There are one shorter (2.91 Å) and two longer (2.93 Å) Y–Fe bond lengths. There are one shorter (3.19 Å) and two longer (3.20 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to two Fe and two equivalent Te atoms. There are one shorter (2.99 Å) and one longer (3.44 Å) Y–Fe bond lengths. Both Y–Te bond lengths are 3.22 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to seven Y and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.29 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to seven Y and two equivalent Fe atoms. Te is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.17188/1193357
title: Materials Data on Mg3Pt by Materials Project

description: Mg3Pt 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 distorted trigonal non-coplanar geometry to three equivalent Pt atoms. All Mg–Pt bond lengths are 2.67 Å. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Pt atoms. All Mg–Pt bond lengths are 2.70 Å. In the third Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Pt atoms. There are one shorter (2.79 Å) and two longer (2.84 Å) Mg–Pt bond lengths. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Pt atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Mg–Pt bond lengths. Pt is bonded in a 10-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1193358
title: Materials Data on Fe3P by Materials Project

description: Fe3P crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.33 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent P atoms. There are one shorter (2.30 Å) and one longer (2.34 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.39 Å. P is bonded in a 9-coordinate geometry to nine Fe atoms.
DOI: 10.17188/1193359
title: Materials Data on Fe2C by Materials Project

description: Fe2C is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe2+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is two shorter (1.92 Å) and one longer (1.94 Å) Fe–C bond length. C4- is bonded to six equivalent Fe2+ atoms to form a mixture of corner and edge-sharing CFe6 octahedra. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1193360
title: Materials Data on RbSm2Ag3Se5 by Materials Project

description: RbSm2Ag3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–3.75 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share a cornercorner with one SmSe6 octahedra, corners with four equivalent AgSe4 tetrahedra, edges with four equivalent SmSe6 octahedra, and edges with five AgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sm–Se bond distances ranging from 2.93–3.01 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with four equivalent SmSe6 octahedra, corners with four AgSe4 tetrahedra, edges with three equivalent SmSe6 octahedra, and an edgeedge with one AgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–61°. There are a spread of Ag–Se bond distances ranging from 2.69–2.78 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six AgSe4 tetrahedra and edges with four equivalent SmSe6 octahedra. There are two shorter (2.65 Å) and two longer (2.75 Å) Ag–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+, three equivalent Sm3+, and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeRbSm3Ag2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and three Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1193361
title: Materials Data on LiNd(PO3)4 by Materials Project

description: LiNdP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Li–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Nd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1193362
title: Materials Data on Mg3Pd by Materials Project

description: Mg3Pd 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 distorted trigonal non-coplanar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.70 Å. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Pd atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Mg–Pd bond lengths. In the fourth Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Pd atoms. There are one shorter (2.79 Å) and two longer (2.86 Å) Mg–Pd bond lengths. Pd is bonded in a 10-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1193363
title: Materials Data on Ba2Li(CuO2)3 by Materials Project

description: LiBa2(CuO2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.41 Å) Li–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three Ba2+, and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded to one Li1+, three Ba2+, and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa3LiCu2 octahedra. The corner-sharing octahedra tilt angles range from 35–70°.
DOI: 10.17188/1193364
title: Materials Data on SrVO3 by Materials Project

description: SrVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Sr–O bond lengths are 2.76 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent V4+ atoms.
DOI: 10.17188/1193365
title: Materials Data on Ca(NiO2)4 by Materials Project

description: Ca(NiO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.36 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.89 Å) and two longer (1.91 Å) Ni–O bond length. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.
DOI: 10.17188/1193366
title: Materials Data on KLu(WO4)2 by Materials Project

description: KLu(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.02 Å. Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Lu–O bond distances ranging from 2.21–2.25 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent LuO6 pentagonal pyramids, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Lu3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Lu3+, and one W6+ atom.
DOI: 10.17188/1193367
title: Materials Data on Mn2CdO4 by Materials Project

description: CdMn2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CdO4 tetrahedra and edges with six equivalent MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.34 Å) Mn–O bond lengths. Cd2+ is bonded to four equivalent O2- atoms to form CdO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. All Cd–O bond lengths are 2.19 Å. O2- is bonded to three equivalent Mn3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cd tetrahedra.
DOI: 10.17188/1193368
title: Materials Data on Mn2P2O7 by Materials Project

description: Mn2P2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–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 Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom.
DOI: 10.17188/1193369
title: Materials Data on Cs2LiMnO4 by Materials Project

description: Cs2LiMnO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.22 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.21 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.72–1.74 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Cs, one Li, and one Mn atom. In the second O site, O is bonded in a distorted L-shaped geometry to four Cs, one Li, and one Mn atom. In the third O site, O is bonded in a distorted L-shaped geometry to four Cs, one Li, and one Mn atom.
DOI: 10.17188/1193404
title: Materials Data on BaV2(NiO4)2 by Materials Project

description: BaNi2V2O8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are six shorter (2.97 Å) and six longer (3.13 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent NiO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is one shorter (1.70 Å) and three longer (1.77 Å) V–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with three equivalent NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. All Ni–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one V5+ atom.