cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262405
title: Materials Data on Np2Si4Tc3 by Materials Project

description: Np2Tc3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Np+3.50+ is bonded in a 2-coordinate geometry to two equivalent Tc+2.33- and two equivalent Si atoms. There are one shorter (2.93 Å) and one longer (2.96 Å) Np–Tc bond lengths. There are one shorter (2.92 Å) and one longer (2.94 Å) Np–Si bond lengths. There are two inequivalent Tc+2.33- sites. In the first Tc+2.33- site, Tc+2.33- is bonded in a 7-coordinate geometry to two equivalent Np+3.50+ and five Si atoms. There are a spread of Tc–Si bond distances ranging from 2.44–2.50 Å. In the second Tc+2.33- site, Tc+2.33- is bonded in a 12-coordinate geometry to six Si atoms. There are four shorter (2.51 Å) and two longer (2.56 Å) Tc–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Np+3.50+ and four Tc+2.33- atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four Tc+2.33- atoms.
DOI: 10.17188/1262406
title: Materials Data on BaLu2CuO5 by Materials Project

description: Lu2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with four equivalent LuO7 pentagonal bipyramids, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent CuO5 trigonal bipyramids, a faceface with one LuO7 pentagonal bipyramid, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.24–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent CuO5 trigonal bipyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.21–2.35 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five equivalent LuO7 pentagonal bipyramids, edges with three LuO7 pentagonal bipyramids, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Lu3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Lu2Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Cu2+ atom.
DOI: 10.17188/1262407
title: Materials Data on TiSO5 by Materials Project

description: TiOSO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.88–2.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.
DOI: 10.17188/1262408
title: Materials Data on Ni(SbO3)2 by Materials Project

description: NiSb2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–O bond lengths are 2.07 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (2.00 Å) and four longer (2.02 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1262409
title: Materials Data on Na2SO4 by Materials Project

description: Na2SO4 crystallizes in the orthorhombic Pnma 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 six equivalent SO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom.
DOI: 10.17188/1262410
title: Materials Data on Zr9(NiP2)2 by Materials Project

description: Zr9(NiP2)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.79 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to two equivalent Ni and four equivalent P atoms. Both Zr–Ni bond lengths are 2.72 Å. There are two shorter (2.72 Å) and two longer (2.80 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a T-shaped geometry to one Ni and two equivalent P atoms. The Zr–Ni bond length is 2.70 Å. Both Zr–P bond lengths are 2.85 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Ni and four equivalent P atoms. Both Zr–Ni bond lengths are 2.85 Å. All Zr–P bond lengths are 2.75 Å. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to eight Zr and one Ni atom.
DOI: 10.17188/1262411
title: Materials Data on CsSbS6(O3F)6 by Materials Project

description: CsSbS6(O3F)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent SO3F tetrahedra. There are six shorter (3.33 Å) and six longer (3.47 Å) Cs–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SO3F tetrahedra. All Sb–O bond lengths are 2.02 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with two equivalent CsO12 cuboctahedra and a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.42 Å) and one longer (1.56 Å) S–O bond length. The S–F bond length is 1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1262412
title: Materials Data on CeGeRh by Materials Project

description: CeRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to six equivalent Rh and six equivalent Ge atoms. There are a spread of Ce–Rh bond distances ranging from 2.94–3.42 Å. There are a spread of Ce–Ge bond distances ranging from 3.10–3.21 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.58–2.76 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Rh atoms.
DOI: 10.17188/1262413
title: Materials Data on Pb3(BrO)2 by Materials Project

description: Pb3O2Br2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.53 Å) and one longer (3.67 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.04–3.68 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.16–3.81 Å. O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms.
DOI: 10.17188/1262414
title: Materials Data on K2CoSiO4 by Materials Project

description: K2CoSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 2.82–3.22 Å. In the second 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 2.69–3.00 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.30 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 2.65–2.95 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.01 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (1.99 Å) Co–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Co2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Co2+, and one Si4+ atom.
DOI: 10.17188/1262415
title: Materials Data on Rb2NaFe(CN)6 by Materials Project

description: Rb2Na(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Rb2Na(CN)6 framework. In the Rb2Na(CN)6 framework, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.06–3.65 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.56 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Na1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one C2+ atom.
DOI: 10.17188/1262418
title: Materials Data on Nd3(CuGe)4 by Materials Project

description: Nd3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.07 Å) and two longer (3.15 Å) Nd–Cu bond lengths. There are two shorter (3.07 Å) and four longer (3.15 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded to eight equivalent Cu and six Ge atoms to form distorted face-sharing NdCu8Ge6 octahedra. All Nd–Cu bond lengths are 3.46 Å. There are four shorter (3.01 Å) and two longer (3.10 Å) Nd–Ge bond lengths. Cu is bonded in a 10-coordinate geometry to five Nd, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.51 Å. There are a spread of Cu–Ge bond distances ranging from 2.53–2.71 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Nd, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Nd and six equivalent Cu atoms.
DOI: 10.17188/1262419
title: Materials Data on Ce2MgSi2 by Materials Project

description: MgCe2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.93 Å. Ce3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.02 Å) and four longer (3.08 Å) Ce–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Ce3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1262420
title: Materials Data on NbSbRu by Materials Project

description: NbRuSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded to four equivalent Ru and six equivalent Sb atoms to form a mixture of distorted face and corner-sharing NbSb6Ru4 tetrahedra. All Nb–Ru bond lengths are 2.69 Å. All Nb–Sb bond lengths are 3.10 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Sb atoms. All Ru–Sb bond lengths are 2.69 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Nb and four equivalent Ru atoms.
DOI: 10.17188/1262465
title: Materials Data on U5Ge4 by Materials Project

description: U5Ge4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to two equivalent U and six equivalent Ge atoms. Both U–U bond lengths are 2.91 Å. All U–Ge bond lengths are 3.08 Å. In the second U site, U is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of U–Ge bond distances ranging from 2.89–2.98 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to six equivalent U atoms to form distorted face-sharing GeU6 octahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine U atoms.
DOI: 10.34847/nkl.ee1bzcoy
title: csv
DOI: 10.17188/1262468
title: Materials Data on Eu2Sn2O7 by Materials Project

description: Eu2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.58 Å) Eu–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Sn–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OEu2Sn2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1262470
title: Materials Data on Sr3Fe2Cu2S2O5 by Materials Project

description: Sr3Fe2O5Cu2S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are four shorter (2.80 Å) and eight longer (2.96 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.17 Å. All Sr–O bond lengths are 2.54 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There is one shorter (1.93 Å) and four longer (2.00 Å) Fe–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1262471
title: Materials Data on Sr2CrCuSO3 by Materials Project

description: Sr2CuCrO3S crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.15 Å. All Sr–O bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.81 Å. Cr3+ is bonded to five O2- atoms to form corner-sharing CrO5 square pyramids. There is one shorter (1.92 Å) and four longer (2.00 Å) Cr–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Cr3+ atom to form distorted OSr5Cr octahedra that share corners with sixteen OSr5Cr octahedra, edges with eight equivalent OSr5Cr octahedra, and faces with four equivalent OSr4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Cr3+ atoms to form distorted OSr4Cr2 octahedra that share corners with eight OSr5Cr octahedra, edges with two equivalent OSr4Cr2 octahedra, and faces with six OSr5Cr octahedra. The corner-sharing octahedra tilt angles range from 17–55°.
DOI: 10.17188/1262472
title: Materials Data on Sr2FeCuSO3 by Materials Project

description: Sr2CuFeO3S crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.16 Å. All Sr–O bond lengths are 2.56 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.81 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.92 Å) and four longer (2.00 Å) Fe–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.43 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with eight OSr5Fe octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 19–55°.
DOI: 10.5281/zenodo.4312848
title: Stochastic-GENeSYS-MOD Japan: Model, technology, demand, and renewable data

description: This zenodo-repository contains a stochastic version of GENeSYS-MOD, an application to the Japanese energy system, and the underlying data.