cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206907
title: Materials Data on Nd5ErS8 by Materials Project

description: ErNd5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Er3+ is bonded to eight S2- atoms to form distorted ErS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.79 Å) and four longer (3.02 Å) Er–S bond lengths. There are two inequivalent Nd+2.60+ sites. In the first Nd+2.60+ site, Nd+2.60+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with two equivalent ErS8 hexagonal bipyramids, corners with six NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with two equivalent ErS8 hexagonal bipyramids, and faces with six NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.12 Å. In the second Nd+2.60+ site, Nd+2.60+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent ErS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.06 Å) Nd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Er3+ and five Nd+2.60+ atoms. In the second S2- site, S2- is bonded to one Er3+ and five Nd+2.60+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5Er octahedra. The corner-sharing octahedra tilt angles range from 16–50°.
DOI: 10.17188/1206908
title: Materials Data on CaHN by Materials Project

description: CaNH crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to five equivalent N3- and five equivalent H1+ atoms. There are one shorter (2.30 Å) and four longer (2.57 Å) Ca–N bond lengths. There are one shorter (2.36 Å) and four longer (2.55 Å) Ca–H bond lengths. N3- is bonded in a distorted single-bond geometry to five equivalent Ca2+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to five equivalent Ca2+ and one N3- atom.
DOI: 10.17188/1206909
title: Materials Data on CeGa3Pd2 by Materials Project

description: CePd2Ga3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to six equivalent Pd and twelve equivalent Ga atoms. All Ce–Pd bond lengths are 3.12 Å. All Ce–Ga bond lengths are 3.46 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ga atoms. All Pd–Ga bond lengths are 2.66 Å. Ga is bonded to four equivalent Ce and four equivalent Pd atoms to form a mixture of distorted edge, face, and corner-sharing GaCe4Pd4 cuboctahedra.
DOI: 10.17188/1206910
title: Materials Data on S3(NO)2 by Materials Project

description: S3(NO)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four S3(NO)2 clusters. N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.64 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one N5+ and one O2- atom. The S–O bond length is 1.48 Å. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent N5+ atoms. O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1206911
title: Materials Data on FeCuS2 by Materials Project

description: CuFeS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.23 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Fe3+ and two equivalent Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.
DOI: 10.17188/1206912
title: Materials Data on CeOF by Materials Project

description: CeOF is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Ce–O bond lengths are 2.45 Å. All Ce–F bond lengths are 2.45 Å. O2- is bonded to four equivalent Ce3+ atoms to form OCe4 tetrahedra that share corners with four equivalent FCe4 tetrahedra, corners with twelve equivalent OCe4 tetrahedra, and edges with six equivalent FCe4 tetrahedra. F1- is bonded to four equivalent Ce3+ atoms to form FCe4 tetrahedra that share corners with four equivalent OCe4 tetrahedra, corners with twelve equivalent FCe4 tetrahedra, and edges with six equivalent OCe4 tetrahedra.
DOI: 10.17188/1206914
title: Materials Data on HfGaNi2 by Materials Project

description: HfNi2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Hf–Ni bond lengths are 2.63 Å. All Hf–Ga bond lengths are 3.04 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.63 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Hf and eight equivalent Ni atoms.
DOI: 10.17188/1206916
title: Materials Data on Ag3AuS2 by Materials Project

description: Ag3AuS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Au1+ is bonded in a 7-coordinate geometry to five Ag1+ and two S2- atoms. There are a spread of Au–Ag bond distances ranging from 2.93–3.14 Å. Both Au–S bond lengths are 2.36 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to two equivalent Au1+, two Ag1+, and three S2- atoms. There are one shorter (2.84 Å) and one longer (2.91 Å) Ag–Ag bond lengths. There are a spread of Ag–S bond distances ranging from 2.59–2.66 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Au1+, one Ag1+, and four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.99 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two equivalent Au1+, one Ag1+, and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Au1+ and five Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Au1+ and five Ag1+ atoms.
DOI: 10.17188/1206917
title: Materials Data on Sm(DyS2)2 by Materials Project

description: Sm(DyS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Dy3+ is bonded to eight equivalent S2- atoms to form distorted DyS8 hexagonal bipyramids that share corners with four equivalent DyS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent DyS8 hexagonal bipyramids, faces with four equivalent DyS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.77–3.01 Å. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent DyS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent DyS8 hexagonal bipyramids. There are four shorter (2.83 Å) and four longer (3.00 Å) Sm–S bond lengths. S2- is bonded to four equivalent Dy3+ and two equivalent Sm2+ atoms to form a mixture of distorted edge, face, and corner-sharing SSm2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1206918
title: Materials Data on MnSbPd2 by Materials Project

description: Pd2MnSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All Mn–Pd bond lengths are 2.81 Å. All Mn–Sb bond lengths are 3.24 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.81 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Pd atoms.
DOI: 10.17188/1206920
title: Materials Data on Mn by Materials Project

description: Mn is alpha structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to sixteen Mn atoms. There are twelve shorter (2.67 Å) and four longer (2.71 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.48–2.83 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.28–2.59 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are one shorter (2.17 Å) and two longer (2.36 Å) Mn–Mn bond lengths.
DOI: 10.17188/1206921
title: Materials Data on Zr5Te4 by Materials Project

description: Zr5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four equivalent Te atoms. All Zr–Te bond lengths are 3.11 Å. In the second Zr site, Zr is bonded to five equivalent Te atoms to form a mixture of distorted edge and corner-sharing ZrTe5 trigonal bipyramids. There are two shorter (2.94 Å) and three longer (2.95 Å) Zr–Te bond lengths. Te is bonded in a distorted hexagonal planar geometry to six Zr atoms.
DOI: 10.17188/1206922
title: Materials Data on Na3(WO3)4 by Materials Project

description: Na3(WO3)4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with eight equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Na–O bond lengths. W+5.25+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.97 Å. O2- is bonded to three equivalent Na1+ and two equivalent W+5.25+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa3W2 square pyramids.
DOI: 10.17188/1206923
title: Materials Data on Er(Fe2Ge)2 by Materials Project

description: ErFe4Ge2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Ge atoms. There are four shorter (3.12 Å) and eight longer (3.28 Å) Er–Fe bond lengths. There are two shorter (2.90 Å) and four longer (2.92 Å) Er–Ge bond lengths. Fe is bonded in a 3-coordinate geometry to three equivalent Er and three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Fe–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Fe atoms.
DOI: 10.17188/1206924
title: Materials Data on NaBiSe2 by Materials Project

description: NaBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.97 Å) and two longer (3.20 Å) Na–Se bond lengths. Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.96 Å) and four longer (2.97 Å) Bi–Se bond lengths. Se2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1206925
title: Materials Data on Zn2Te3O8 by Materials Project

description: Zn2Te3O8 is Antimony trioxide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.70 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.12 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and two Te4+ atoms.
DOI: 10.17188/1206926
title: Materials Data on Li6WN4 by Materials Project

description: Li6WN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent WN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one WN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.19 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent WN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.22 Å) Li–N bond lengths. W6+ is bonded to four equivalent N3- atoms to form WN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All W–N bond lengths are 1.90 Å. N3- is bonded to six Li1+ and one W6+ atom to form a mixture of distorted corner and edge-sharing NLi6W pentagonal bipyramids.
DOI: 10.17188/1206927
title: Materials Data on Pr5CuSe8 by Materials Project

description: Pr5CuSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.40 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.97 Å) and four longer (3.25 Å) Pr–Se bond lengths. Cu1+ is bonded in a 4-coordinate geometry to eight Se2- atoms. There are four shorter (2.79 Å) and four longer (3.38 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Pr3+ and one Cu1+ atom.
DOI: 10.17188/1206928
title: Materials Data on ZnFe5O8 by Materials Project

description: Fe5ZnO8 is Spinel-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Fe–O bond lengths are 2.05 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.80+ atoms to form distorted OFe4 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe+2.80+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids.
DOI: 10.17188/1206929
title: Materials Data on KCN by Materials Project

description: KCN crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded to four equivalent N3- atoms to form distorted corner-sharing KN4 trigonal pyramids. There are two shorter (2.95 Å) and two longer (2.97 Å) K–N bond lengths. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to four equivalent K1+ and one C2+ atom.
DOI: 10.17188/1206930
title: Materials Data on NbNi2Sn by Materials Project

description: NbNi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sn atoms. All Nb–Ni bond lengths are 2.69 Å. All Nb–Sn bond lengths are 3.10 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.69 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Nb and eight equivalent Ni atoms.
DOI: 10.17188/1206932
title: Materials Data on Lu(SiPd)2 by Materials Project

description: LuPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Si atoms. All Lu–Pd bond lengths are 3.23 Å. All Lu–Si bond lengths are 3.13 Å. Pd is bonded to four equivalent Lu and four equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing PdLu4Si4 tetrahedra. All Pd–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to four equivalent Lu, four equivalent Pd, and one Si atom. The Si–Si bond length is 2.29 Å.
DOI: 10.17188/1206933
title: Materials Data on InAgSe2 by Materials Project

description: AgInSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ag–Se bond distances ranging from 2.83–3.01 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of In–Se bond distances ranging from 2.79–2.84 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1206934
title: Materials Data on BaMnO3 by Materials Project

description: BaMnO3 is (Cubic) Perovskite-like 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 six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are six shorter (2.87 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ba–O bond lengths are 2.88 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.95 Å) and three longer (1.97 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1206935
title: Materials Data on BH6N by Materials Project

description: NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.60 Å. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1206937
title: Materials Data on SiNi by Materials Project

description: NiSi is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing NiSi6 pentagonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.28–2.40 Å. Si4- is bonded in a 8-coordinate geometry to six equivalent Ni4+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.66 Å.