cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727084
title: Materials Data on K5Mo3H2S4O2F11 by Materials Project

description: K5Mo3H2S4O2F11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and four F1- atoms. Both K–O bond lengths are 3.07 Å. There are two shorter (2.60 Å) and two longer (2.77 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 3.25 Å. There are a spread of K–F bond distances ranging from 2.62–2.98 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.90 Å. There are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded in a distorted octahedral geometry to three S2- and three F1- atoms. There are two shorter (2.36 Å) and one longer (2.43 Å) Mo–S bond lengths. There are one shorter (2.08 Å) and two longer (2.09 Å) Mo–F bond lengths. In the second Mo+5.33+ site, Mo+5.33+ is bonded in a 6-coordinate geometry to three S2- and three F1- atoms. There are a spread of Mo–S bond distances ranging from 2.32–2.40 Å. There are a spread of Mo–F bond distances ranging from 2.09–2.21 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.31 Å) H–F bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 11-coordinate geometry to three Mo+5.33+ and two equivalent O2- atoms. Both S–O bond lengths are 3.19 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Mo+5.33+ and two equivalent O2- atoms. Both S–O bond lengths are 3.32 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Mo+5.33+ atoms. O2- is bonded in a 1-coordinate geometry to two K1+, two S2-, one O2-, and one F1- atom. The O–O bond length is 1.24 Å. The O–F bond length is 2.85 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Mo+5.33+, and two equivalent O2- atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo+5.33+ atom. In the third F1- site, F1- is bonded to three K1+ and one Mo+5.33+ atom to form distorted corner-sharing FK3Mo tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo+5.33+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+, one Mo+5.33+, and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.
DOI: 10.17188/1727087
title: Materials Data on NdAl4 by Materials Project

description: Al4Nd crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to fourteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.22–3.48 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.26–3.54 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Nd and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.54–2.67 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Nd and five Al atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four Nd and four Al atoms. Both Al–Al bond lengths are 2.65 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd and eight Al atoms. There are two shorter (2.66 Å) and four longer (2.94 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Nd and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.01 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four Nd and five Al atoms. There are one shorter (2.53 Å) and two longer (2.66 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 9-coordinate geometry to four Nd and five Al atoms. The Al–Al bond length is 2.65 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to four Nd and six Al atoms.
DOI: 10.17188/1727088
title: Materials Data on AgP2H8SN7O2 by Materials Project

description: AgP2N7H8SO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AgP2N7H8SO2 ribbons oriented in the (0, 0, 1) direction. Ag1+ is bonded in a distorted linear geometry to two N+1.86- atoms. Both Ag–N bond lengths are 2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N+1.86- atoms to form PN4 tetrahedra that share a cornercorner with one PN4 tetrahedra and a cornercorner with one SN2O2 tetrahedra. There are a spread of P–N bond distances ranging from 1.62–1.67 Å. In the second P5+ site, P5+ is bonded to four N+1.86- atoms to form PN4 tetrahedra that share a cornercorner with one PN4 tetrahedra and a cornercorner with one SN2O2 tetrahedra. There are a spread of P–N bond distances ranging from 1.56–1.71 Å. There are seven inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to one Ag1+, one P5+, and one S2- atom. The N–S bond length is 1.65 Å. In the second N+1.86- site, N+1.86- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one P5+, and one S2- atom. The N–S bond length is 1.63 Å. In the third N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.07 Å) N–H bond length. In the fifth N+1.86- site, N+1.86- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N+1.86- site, N+1.86- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. S2- is bonded to two N+1.86- and two O2- atoms to form SN2O2 tetrahedra that share corners with two PN4 tetrahedra. There is one shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1727089
title: Materials Data on LiV4O5F7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1727090
title: Materials Data on NpPt3 by Materials Project

description: NpPt3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Np6+ is bonded to twelve Pt2- atoms to form a mixture of face and corner-sharing NpPt12 cuboctahedra. There are a spread of Np–Pt bond distances ranging from 2.87–3.01 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted see-saw-like geometry to four equivalent Np6+ atoms. In the second Pt2- site, Pt2- is bonded in a distorted see-saw-like geometry to four equivalent Np6+ atoms.
DOI: 10.5281/zenodo.4491052
title: general clones for recall measurement

description: General type-1, 2, and 3 clones generated automatically by Mutation Framework
DOI: 10.5281/zenodo.4441358
title: general clones for recall measurement

description: General type-1, 2, and 3 clones generated automatically by Mutation Framework
DOI: 10.17188/1727091
title: Materials Data on MoRh3 by Materials Project

description: MoRh3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with six equivalent MoMo6Rh6 cuboctahedra, corners with twelve equivalent RhRh12 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve equivalent RhMo3Rh9 cuboctahedra, faces with six equivalent MoMo6Rh6 cuboctahedra, and faces with fourteen RhRh12 cuboctahedra. All Mo–Mo bond lengths are 2.77 Å. All Mo–Rh bond lengths are 2.69 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to twelve Rh atoms to form RhRh12 cuboctahedra that share corners with six equivalent RhRh12 cuboctahedra, corners with twelve equivalent MoMo6Rh6 cuboctahedra, edges with eighteen RhRh12 cuboctahedra, faces with two equivalent MoMo6Rh6 cuboctahedra, and faces with eighteen RhRh12 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.77 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to three equivalent Mo and nine Rh atoms to form RhMo3Rh9 cuboctahedra that share corners with eighteen equivalent RhMo3Rh9 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhRh12 cuboctahedra, faces with six equivalent MoMo6Rh6 cuboctahedra, and faces with fourteen RhRh12 cuboctahedra. All Rh–Rh bond lengths are 2.77 Å.
DOI: 10.17188/1727092
title: Materials Data on Ca4Al6MoO16 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1727093
title: Materials Data on Sc7NiBr12 by Materials Project

description: Sc7NiBr12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Br atoms to form edge-sharing ScBr6 octahedra. All Sc–Br bond lengths are 2.73 Å. In the second Sc site, Sc is bonded to one Ni and five Br atoms to form ScNiBr5 octahedra that share corners with three equivalent ScNiBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Sc–Ni bond length is 2.46 Å. There are a spread of Sc–Br bond distances ranging from 2.72–3.01 Å. Ni is bonded in an octahedral geometry to six equivalent Sc atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms.
DOI: 10.17188/1727094
title: Materials Data on Na2LiCuP2O7 by Materials Project

description: Na2LiCuP2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.24–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.88 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.33 Å. Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.41 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 three equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.64 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 two equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu1+, and one P5+ atom.
DOI: 10.17188/1727095
title: Materials Data on Eu2ZnP3Pt7 by Materials Project

description: Eu2Pt7ZnP3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu+2.50+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Eu–Pt bond distances ranging from 3.13–3.49 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Eu+2.50+, six Pt2-, two equivalent Zn2+, and two equivalent P+2.33+ atoms. There are two shorter (2.82 Å) and four longer (2.91 Å) Pt–Pt bond lengths. Both Pt–Zn bond lengths are 2.82 Å. Both Pt–P bond lengths are 2.44 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Eu+2.50+, six Pt2-, two equivalent Zn2+, and two equivalent P+2.33+ atoms. Both Pt–Pt bond lengths are 2.83 Å. Both Pt–Zn bond lengths are 2.83 Å. Both Pt–P bond lengths are 2.43 Å. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to five equivalent Eu+2.50+ and three P+2.33+ atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Pt–P bond lengths. In the fourth Pt2- site, Pt2- is bonded to eight Pt2- and four equivalent Zn2+ atoms to form distorted PtZn4Pt8 cuboctahedra that share corners with four equivalent PtZn4Pt8 cuboctahedra, faces with four equivalent PtZn4Pt8 cuboctahedra, and faces with four equivalent ZnPt12 cuboctahedra. All Pt–Zn bond lengths are 2.91 Å. Zn2+ is bonded to twelve Pt2- atoms to form ZnPt12 cuboctahedra that share corners with four equivalent ZnPt12 cuboctahedra, faces with four equivalent PtZn4Pt8 cuboctahedra, and faces with four equivalent ZnPt12 cuboctahedra. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four equivalent Pt2- atoms to form corner-sharing PPt4 tetrahedra.
DOI: 10.17188/1727096
title: Materials Data on Fe3(O2F)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1727097
title: Materials Data on Ba2Sm2Ti2Cu2O11 by Materials Project

description: Ba2Sm2Ti2Cu2O11 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent SmO12 cuboctahedra, a faceface with one SmO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.20 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.47 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.64 Å) and four longer (2.77 Å) Sm–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ti–O bond distances ranging from 1.87–1.99 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.53 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1727099
title: Materials Data on Ba(ClO4)2 by Materials Project

description: Ba(ClO4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent ClO4 tetrahedra, edges with four equivalent BaO12 cuboctahedra, and edges with two equivalent ClO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.02 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four equivalent BaO12 cuboctahedra and an edgeedge with one BaO12 cuboctahedra.
DOI: 10.17188/1727101
title: Materials Data on VSiNi by Materials Project

description: VNiSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are three shorter (2.65 Å) and two longer (2.75 Å) V–Si bond lengths. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.69–2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are three shorter (2.26 Å) and one longer (2.33 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a linear geometry to two equivalent Si4- atoms. There are one shorter (2.29 Å) and one longer (2.43 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six V2+ and six Ni2+ atoms to form SiV6Ni6 cuboctahedra that share corners with fourteen SiV6Ni6 cuboctahedra, edges with six SiV6Ni6 cuboctahedra, and faces with four equivalent SiV6Si4Ni2 cuboctahedra. In the second Si4- site, Si4- is bonded to six V2+, two equivalent Ni2+, and four Si4- atoms to form SiV6Si4Ni2 cuboctahedra that share corners with eight SiV6Si4Ni2 cuboctahedra, edges with two equivalent SiV6Si4Ni2 cuboctahedra, and faces with ten SiV6Ni6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.29–2.46 Å. In the third Si4- site, Si4- is bonded to six V2+, two equivalent Ni2+, and four equivalent Si4- atoms to form SiV6Si4Ni2 cuboctahedra that share corners with six SiV6Ni6 cuboctahedra, edges with six SiV6Ni6 cuboctahedra, and faces with eight equivalent SiV6Si4Ni2 cuboctahedra.
DOI: 10.17188/1727103
title: Materials Data on K2Cr3O9 by Materials Project

description: K2Cr3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.88 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.86–2.05 Å. In the second Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.63 Å) and two longer (1.71 Å) Cr–O bond length. In the third Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–O bond distances ranging from 1.62–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Cr+5.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent Cr+5.33+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to four K1+ and one Cr+5.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cr+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Cr+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr+5.33+ atom.
DOI: 10.5281/zenodo.4294928
title: Stereological Orientator in Porcine Heart Supplemental Data

description: GGG
DOI: 10.5281/zenodo.4294927
title: Stereological Orientator in Porcine Heart Supplemental Data

description: GGG