cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193122
title: Materials Data on SrMgP2O7 by Materials Project

description: SrMgP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.80 Å. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. 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 PO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent MgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1193123
title: Materials Data on Sr2UO5 by Materials Project

description: Sr2UO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two UO6 octahedra, edges with three UO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.98 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with four equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of U–O bond distances ranging from 2.04–2.23 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of U–O bond distances ranging from 1.99–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two U6+ atoms to form distorted corner-sharing OSr2U2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.
DOI: 10.17188/1193124
title: Materials Data on Ag8GeSe6 by Materials Project

description: Ag8GeSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.59–3.30 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–2.76 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–2.99 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.67–2.77 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.38–2.41 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.
DOI: 10.17188/1193125
title: Materials Data on Te2Ru by Materials Project

description: RuTe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent Te2- atoms to form corner-sharing RuTe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Ru–Te bond lengths are 2.68 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Ru4+ and one Te2- atom. The Te–Te bond length is 2.86 Å.
DOI: 10.17188/1193126
title: Materials Data on Na3Ca2TaO6 by Materials Project

description: Na3Ca2TaO6 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent CaO6 octahedra, edges with two equivalent TaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.39 Å) and two longer (2.76 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent TaO6 octahedra, edges with two equivalent TaO6 octahedra, edges with five NaO6 octahedra, and edges with five equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Na–O bond distances ranging from 2.41–2.60 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with three equivalent TaO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Ca–O bond distances ranging from 2.33–2.38 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two equivalent Ca2+, and one Ta5+ atom to form a mixture of distorted edge and corner-sharing ONa3Ca2Ta octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three Na1+, two equivalent Ca2+, and one Ta5+ atom to form a mixture of distorted edge and corner-sharing ONa3Ca2Ta octahedra. The corner-sharing octahedra tilt angles range from 2–12°.
DOI: 10.17188/1193127
title: Materials Data on K6MnSe4 by Materials Project

description: K6MnSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Se2- atoms to form distorted KSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with eight equivalent KSe4 tetrahedra, and an edgeedge with one MnSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.26–3.35 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.56 Å. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent KSe4 tetrahedra and edges with three equivalent KSe4 tetrahedra. All Mn–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six K1+ and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Mn2+ atom.
DOI: 10.17188/1193128
title: Materials Data on Yb4Al23Ni6 by Materials Project

description: Yb4Ni6Al23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Yb–Ni bond lengths are 3.23 Å. There are a spread of Yb–Al bond distances ranging from 3.02–3.33 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Yb–Ni bond lengths are 3.18 Å. There are a spread of Yb–Al bond distances ranging from 3.04–3.29 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Yb and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.37–2.52 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.77 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.55 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to four equivalent Yb and six Al atoms. There are four shorter (2.89 Å) and two longer (3.16 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.88 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.87–3.13 Å. In the fourth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Yb, three Ni, and one Al atom. The Al–Al bond length is 2.66 Å. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Yb, two Ni, and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Ni atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Yb, three Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Yb, three equivalent Ni, and six Al atoms. There are two shorter (2.62 Å) and one longer (2.73 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to two Yb, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlYb2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.72 Å. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Yb, two equivalent Ni, and one Al atom. In the eleventh Al site, Al is bonded in a distorted single-bond geometry to three Yb, one Ni, and four Al atoms. In the twelfth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms.
DOI: 10.17188/1193129
title: Materials Data on Rb6Si2O7 by Materials Project

description: Rb6Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.06 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.05 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.71 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to four Rb1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom.
DOI: 10.17188/1193130
title: Materials Data on La3MnFeS7 by Materials Project

description: La3MnFeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.49 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.55 Å) and three longer (2.63 Å) Mn–S bond lengths. Fe3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.26 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Mn2+ atoms.
DOI: 10.15468/txwu57
title: The Bush Vipers, genus Atheris Cope, 1862 (Squamata: Viperidae) of Bioko Island Gulf of Guinea, with the description of a new species

description: This dataset contains the digitized treatments in Plazi based on the original journal article Ceríaco, Luis M. P., Marques, Mariana P., Bauer, Aaron M. (2020): The Bush Vipers, genus Atheris Cope, 1862 (Squamata: Viperidae) of Bioko Island Gulf of Guinea, with the description of a new species. Zootaxa 4838 (4): 581-593, DOI: https://doi.org/10.11646/zootaxa.4838.4.9
DOI: 10.17188/1193131
title: Materials Data on Mn2P by Materials Project

description: Mn2P crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.44 Å) and four longer (2.47 Å) Mn–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1193132
title: Materials Data on Sr2SmNb(CuO4)2 by Materials Project

description: Sr2SmNb(CuO4)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.75–2.85 Å. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.50 Å) Sm–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (1.98 Å) and four longer (2.03 Å) Nb–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and one longer (2.27 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Nb5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1193133
title: Materials Data on SrLi(B3O5)3 by Materials Project

description: SrLiB9O15 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.56 Å) Li–O bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.73–2.94 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms.
DOI: 10.17188/1193134
title: Materials Data on Sr3YRhO6 by Materials Project

description: Sr3YRhO6 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. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Y–O bond lengths are 2.29 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent YO6 pentagonal pyramids. All Rh–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Sr2+, one Y3+, and one Rh3+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4YRh octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1193135
title: Materials Data on K3Sn4Au by Materials Project

description: K3AuSn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to two equivalent Au and four equivalent Sn atoms. Both K–Au bond lengths are 3.58 Å. There are two shorter (3.71 Å) and two longer (3.92 Å) K–Sn bond lengths. In the second K site, K is bonded in a 1-coordinate geometry to one Au and eight Sn atoms. The K–Au bond length is 3.39 Å. There are a spread of K–Sn bond distances ranging from 3.71–3.97 Å. Au is bonded in a 8-coordinate geometry to four K and four Sn atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four equivalent K and one Au atom. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six K and one Au atom.
DOI: 10.17188/1193136
title: Materials Data on Ba(AgTe)2 by Materials Project

description: BaAg2Te2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.78 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. Both Ag–Ag bond lengths are 2.94 Å. There are a spread of Ag–Te bond distances ranging from 2.87–2.95 Å. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.82–2.96 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ba2+ and four Ag1+ atoms to form a mixture of distorted corner and edge-sharing TeBa3Ag4 pentagonal bipyramids. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four Ag1+ atoms.
DOI: 10.17188/1193137
title: Materials Data on BaSi3SnO9 by Materials Project

description: BaSnSi3O9 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1193138
title: Materials Data on Al2Re3B by Materials Project

description: Re3Al2B crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Re is bonded in a 2-coordinate geometry to eight equivalent Re, four equivalent Al, and two equivalent B atoms. There are four shorter (2.83 Å) and four longer (2.92 Å) Re–Re bond lengths. There are two shorter (2.51 Å) and two longer (2.73 Å) Re–Al bond lengths. Both Re–B bond lengths are 2.74 Å. Al is bonded in a 12-coordinate geometry to six equivalent Re, three equivalent Al, and three equivalent B atoms. All Al–Al bond lengths are 2.61 Å. All Al–B bond lengths are 2.35 Å. B is bonded to six equivalent Re and six equivalent Al atoms to form distorted face-sharing BAl6Re6 cuboctahedra.